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N-(thiophen-3-ylmethyl)-1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-amine
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ChemBase ID:
370312
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Molecular Formular:
C21H26N4S
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Molecular Mass:
366.52294
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Monoisotopic Mass:
366.18781785
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SMILES and InChIs
SMILES:
c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(NCc2cscc2)CC1
Canonical SMILES:
Cc1cc2c(C)nc(nc2cc1C)N1CCC(CC1)NCc1cscc1
InChI:
InChI=1S/C21H26N4S/c1-14-10-19-16(3)23-21(24-20(19)11-15(14)2)25-7-4-18(5-8-25)22-12-17-6-9-26-13-17/h6,9-11,13,18,22H,4-5,7-8,12H2,1-3H3
InChIKey:
ZYPWZUWADSIHRZ-UHFFFAOYSA-N
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Cite this record
CBID:370312 http://www.chembase.cn/molecule-370312.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(thiophen-3-ylmethyl)-1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-amine
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IUPAC Traditional name
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N-(thiophen-3-ylmethyl)-1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-amine
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Synonyms
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N-(3-thienylmethyl)-1-(4,6,7-trimethyl-2-quinazolinyl)-4-piperidinamine
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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)
H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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1.1549503
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LogD (pH = 7.4)
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2.514976
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Log P
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4.518779
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Molar Refractivity
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109.7238 cm3
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Polarizability
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42.584396 Å3
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Polar Surface Area
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41.05 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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4.45
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LOG S
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-5.97
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Polar Surface Area
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41.05 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent