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

• ChemBase编号: 508715
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-{[(1-benzyl-1H-pyrazol-4-yl)methyl]amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-{[(1-benzylpyrazol-4-yl)methyl]amino}-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-{[(1-benzyl-1H-pyrazol-4-yl)methyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.103857
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8630849
• LogD (pH = 7.4): -0.14793117
• Log P: 0.4584385
• 摩尔折射率: 107.4721 cm^3
• 极化性: 36.120766 Å^3
• 极化表面积: 83.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.25
• LOG S: -2.72
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 5