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

• ChemBase编号: 488664
• 分子式: C18H15N5O2
• 平均质量: 333.344
• 单一同位素质量: 333.12257475
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)c1ncccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccncc1)c1ccccn1
• InChI: InChI=1S/C18H15N5O2/c24-17-13-6-10-23(18(25)14-3-1-2-7-20-14)11-15(13)21-16(22-17)12-4-8-19-9-5-12/h1-5,7-9H,6,10-11H2,(H,21,22,24)
• InChIKey: LWVFWEODADWIKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-yl)-7-(pyridine-2-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(pyridin-4-yl)-7-(pyridine-2-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(4-pyridinyl)-7-(2-pyridinylcarbonyl)-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): 0.15764946
• LogD (pH = 7.4): 0.15287325
• Log P: 0.16259162
• 摩尔折射率: 91.9912 cm^3
• 极化性: 34.101727 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: 0.01
• LOG S: -2.95
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 2