2-{[(1-benzyl-1H-pyrazol-4-yl)methyl]amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 508715
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: [nH]1c(=O)c2c(nc1NCc1cn(nc1)Cc1ccccc1)CNCC2
• Canonical SMILES: O=c1[nH]c(NCc2cnn(c2)Cc2ccccc2)nc2c1CCNC2
• InChI: InChI=1S/C18H20N6O/c25-17-15-6-7-19-10-16(15)22-18(23-17)20-8-14-9-21-24(12-14)11-13-4-2-1-3-5-13/h1-5,9,12,19H,6-8,10-11H2,(H2,20,22,23,25)
• InChIKey: ZQBIMJQTTANFQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1-benzyl-1H-pyrazol-4-yl)methyl]amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-{[(1-benzylpyrazol-4-yl)methyl]amino}-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-{[(1-benzyl-1H-pyrazol-4-yl)methyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.103857
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8630849
• LogD (pH = 7.4): -0.14793117
• Log P: 0.4584385
• Molar Refractivity: 107.4721 cm^3
• Polarizability: 36.120766 Å^3
• Polar Surface Area: 83.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.25
• LOG S: -2.72
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 5