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

• ChemBase编号: 852540
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]cn3)CC2)[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C17H16N4O3/c1-24-11-2-3-13-10(6-11)7-14(20-13)17(23)21-5-4-12-15(8-21)18-9-19-16(12)22/h2-3,6-7,9,20H,4-5,8H2,1H3,(H,18,19,22)
• InChIKey: GBZZWUXLKQQAGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-methoxy-1H-indole-2-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(5-methoxy-1H-indole-2-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(5-methoxy-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: 9.36485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17024317
• LogD (pH = 7.4): 0.1661577
• Log P: 0.17030485
• 摩尔折射率: 88.9432 cm^3
• 极化性: 34.021282 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: -0.74
• LOG S: -2.24
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 2