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6-[(3-fluorophenyl)methyl]-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
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ChemBase ID:
323641
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Molecular Formular:
C20H24FN5O
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Molecular Mass:
369.4358632
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Monoisotopic Mass:
369.19648863
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SMILES and InChIs
SMILES:
c1(c2c(nc(n1)NC)CCN(C2)Cc1cc(F)ccc1)C(=O)N1CCCC1
Canonical SMILES:
CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)Cc1cccc(c1)F
InChI:
InChI=1S/C20H24FN5O/c1-22-20-23-17-7-10-25(12-14-5-4-6-15(21)11-14)13-16(17)18(24-20)19(27)26-8-2-3-9-26/h4-6,11H,2-3,7-10,12-13H2,1H3,(H,22,23,24)
InChIKey:
GLDHCKRTQHGOKV-UHFFFAOYSA-N
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Cite this record
CBID:323641 http://www.chembase.cn/molecule-323641.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-[(3-fluorophenyl)methyl]-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
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IUPAC Traditional name
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6-[(3-fluorophenyl)methyl]-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
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Synonyms
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6-(3-fluorobenzyl)-N-methyl-4-(1-pyrrolidinylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine
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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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16.061829
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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1.32436
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LogD (pH = 7.4)
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2.137561
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Log P
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2.1692235
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Molar Refractivity
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105.0064 cm3
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Polarizability
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38.34864 Å3
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Polar Surface Area
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61.36 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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4
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H Donor
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1
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Log P
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0.21
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LOG S
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-3.38
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Polar Surface Area
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61.36 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