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{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amine
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ChemBase ID:
320372
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Molecular Formular:
C22H26FN5O
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Molecular Mass:
395.4731432
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Monoisotopic Mass:
395.2121387
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SMILES and InChIs
SMILES:
c1(c(c[nH]n1)CNCCc1nc2c(c(n1)C)CCCC2)c1cc(c(cc1)OC)F
Canonical SMILES:
COc1ccc(cc1F)c1n[nH]cc1CNCCc1nc(C)c2c(n1)CCCC2
InChI:
InChI=1S/C22H26FN5O/c1-14-17-5-3-4-6-19(17)27-21(26-14)9-10-24-12-16-13-25-28-22(16)15-7-8-20(29-2)18(23)11-15/h7-8,11,13,24H,3-6,9-10,12H2,1-2H3,(H,25,28)
InChIKey:
ILADNVARSMGYIV-UHFFFAOYSA-N
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Cite this record
CBID:320372 http://www.chembase.cn/molecule-320372.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amine
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IUPAC Traditional name
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{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amine
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Synonyms
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N-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethanamine
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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14.474035
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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0.5409019
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LogD (pH = 7.4)
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1.9235492
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Log P
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3.7558832
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Molar Refractivity
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111.5741 cm3
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Polarizability
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43.269337 Å3
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Polar Surface Area
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75.72 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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2
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Log P
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3.18
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LOG S
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-4.68
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Polar Surface Area
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75.72 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent