2-(cyclopropylmethyl)-7-{trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 817506
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c12c(n(nc2C)C)nc(nc1N1Cc2c(c(=O)[nH]c(n2)CC2CC2)CC1)C
• Canonical SMILES: Cc1nc(N2CCc3c(C2)nc([nH]c3=O)CC2CC2)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C19H23N7O/c1-10-16-17(25(3)24-10)20-11(2)21-18(16)26-7-6-13-14(9-26)22-15(23-19(13)27)8-12-4-5-12/h12H,4-9H2,1-3H3,(H,22,23,27)
• InChIKey: ASXDCMFFDSZAFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-7-{trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(cyclopropylmethyl)-7-{trimethylpyrazolo[3,4-d]pyrimidin-4-yl}-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(cyclopropylmethyl)-7-(1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.187744
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5631963
• LogD (pH = 7.4): 1.575269
• Log P: 1.5819224
• 摩尔折射率: 114.915 cm^3
• 极化性: 38.397762 Å^3
• 极化表面积: 88.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.27
• LOG S: -5.23
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3