2-(pyridin-4-yl)-7-(quinoline-2-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 604071
• 分子式: C22H17N5O2
• 平均质量: 383.40268
• 单一同位素质量: 383.13822481
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)c1nc3c(cc1)cccc3)CC2
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C22H17N5O2/c28-21-16-9-12-27(13-19(16)25-20(26-21)15-7-10-23-11-8-15)22(29)18-6-5-14-3-1-2-4-17(14)24-18/h1-8,10-11H,9,12-13H2,(H,25,26,28)
• InChIKey: ZPCVPDGTYFHRAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-yl)-7-(quinoline-2-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(pyridin-4-yl)-7-(quinoline-2-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-pyridin-4-yl-7-(quinolin-2-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.994253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5329871
• LogD (pH = 7.4): 1.5282005
• Log P: 1.5379187
• 摩尔折射率: 108.0694 cm^3
• 极化性: 41.590206 Å^3
• 极化表面积: 87.55 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: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.99
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 2