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

• ChemBase编号: 851246
• 分子式: C18H15N5O3
• 平均质量: 349.3434
• 单一同位素质量: 349.11748937
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)c1ncccc1O)CC2
• Canonical SMILES: Oc1cccnc1C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C18H15N5O3/c24-14-2-1-6-20-15(14)18(26)23-9-5-12-13(10-23)21-16(22-17(12)25)11-3-7-19-8-4-11/h1-4,6-8,24H,5,9-10H2,(H,21,22,25)
• InChIKey: NKEFPRDBGLTXFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5034094
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4999182
• LogD (pH = 7.4): 0.2603391
• Log P: 0.5090263
• 摩尔折射率: 93.9721 cm^3
• 极化性: 34.741634 Å^3
• 极化表面积: 107.78 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: 6
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.32
• 极化表面积: 112.07 Å^2
• 可自由旋转的化学键: 2