2-(cyclopropylmethyl)-7-(1,7-dimethyl-1H-indole-2-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 864051
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1Cc2c(c(=O)[nH]c(n2)CC2CC2)CC1
• Canonical SMILES: O=C(c1cc2c(n1C)c(C)ccc2)N1CCc2c(C1)nc([nH]c2=O)CC1CC1
• InChI: InChI=1S/C22H24N4O2/c1-13-4-3-5-15-11-18(25(2)20(13)15)22(28)26-9-8-16-17(12-26)23-19(24-21(16)27)10-14-6-7-14/h3-5,11,14H,6-10,12H2,1-2H3,(H,23,24,27)
• InChIKey: ZXRGTOBODXZNSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-7-(1,7-dimethyl-1H-indole-2-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(cyclopropylmethyl)-7-(1,7-dimethylindole-2-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(cyclopropylmethyl)-7-[(1,7-dimethyl-1H-indol-2-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.187717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0820816
• LogD (pH = 7.4): 2.075953
• Log P: 2.08217
• 摩尔折射率: 108.8827 cm^3
• 极化性: 41.65927 Å^3
• 极化表面积: 66.7 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: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.4
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3