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

• ChemBase编号: 435334
• 分子式: C20H17N5O4
• 平均质量: 391.38008
• 单一同位素质量: 391.12805405
• SMILES: c12c(nc([nH]c1=O)c1ccc(C(=O)N)cc1)CN(C(=O)c1ncccc1O)CC2
• Canonical SMILES: Oc1cccnc1C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C20H17N5O4/c21-17(27)11-3-5-12(6-4-11)18-23-14-10-25(9-7-13(14)19(28)24-18)20(29)16-15(26)2-1-8-22-16/h1-6,8,26H,7,9-10H2,(H2,21,27)(H,23,24,28)
• InChIKey: MHWBBCBETWGPGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(3-hydroxypyridine-2-carbonyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• IUPAC传统名: 4-[7-(3-hydroxypyridine-2-carbonyl)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• 别名: 4-{7-[(3-hydroxypyridin-2-yl)carbonyl]-4-oxo-3,4,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-yl}benzamide

理论计算性质

JChem

• Acid pKa: 7.5033565
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.5731104
• LogD (pH = 7.4): 0.3288078
• Log P: 0.577339
• 摩尔折射率: 105.2074 cm^3
• 极化性: 38.49735 Å^3
• 极化表面积: 137.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.88
• LOG S: -2.81
• 极化表面积: 142.27 Å^2
• 可自由旋转的化学键: 3