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

• ChemBase编号: 475960
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c12c(n(nc2C)C)ncnc1N1Cc2c(c(=O)[nH]c(n2)CC2CC2)CC1
• Canonical SMILES: O=c1[nH]c(CC2CC2)nc2c1CCN(C2)c1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C18H21N7O/c1-10-15-16(24(2)23-10)19-9-20-17(15)25-6-5-12-13(8-25)21-14(22-18(12)26)7-11-3-4-11/h9,11H,3-8H2,1-2H3,(H,21,22,26)
• InChIKey: HJBGXLWAIQXWRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-7-{1,3-dimethyl-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-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(cyclopropylmethyl)-7-(1,3-dimethyl-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: 9.187817
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4884582
• LogD (pH = 7.4): 0.74206465
• Log P: 0.7528782
• 摩尔折射率: 110.2906 cm^3
• 极化性: 36.63841 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: 0.71
• LOG S: -2.37
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3