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

• ChemBase编号: 685864
• 分子式: C19H16N4O3
• 平均质量: 348.35534
• 单一同位素质量: 348.12224039
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)c1ncccc1O)CC2
• Canonical SMILES: Oc1cccnc1C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C19H16N4O3/c24-15-7-4-9-20-16(15)19(26)23-10-8-13-14(11-23)21-17(22-18(13)25)12-5-2-1-3-6-12/h1-7,9,24H,8,10-11H2,(H,21,22,25)
• InChIKey: PMACFZCWHDVEHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.503658
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7224727
• LogD (pH = 7.4): 1.478372
• Log P: 1.7266988
• 摩尔折射率: 96.129 cm^3
• 极化性: 35.61043 Å^3
• 极化表面积: 94.89 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: 2
• Log P: 1.93
• LOG S: -3.39
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 2