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

• ChemBase编号: 349705
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N1Cc2c(c(=O)[nH]cn2)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C18H18N4O3/c1-10-13-7-11(25-2)3-4-14(13)21-16(10)18(24)22-6-5-12-15(8-22)19-9-20-17(12)23/h3-4,7,9,21H,5-6,8H2,1-2H3,(H,19,20,23)
• InChIKey: RRLXSRAXZVLMJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-methoxy-3-methyl-1H-indole-2-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(5-methoxy-3-methyl-1H-indole-2-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(5-methoxy-3-methyl-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: 9.36506
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.68366265
• LogD (pH = 7.4): 0.67958105
• Log P: 0.68372625
• 摩尔折射率: 93.9844 cm^3
• 极化性: 35.78366 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.74
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 2