1-[4-oxo-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-phenylethane-1,2-dione

• ChemBase编号: 516612
• 分子式: C20H16N4O3
• 平均质量: 360.36604
• 单一同位素质量: 360.12224039
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)C(=O)c1ccccc1)CC2
• Canonical SMILES: O=C(C(=O)c1ccccc1)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C20H16N4O3/c25-17(13-6-2-1-3-7-13)20(27)24-11-9-14-16(12-24)22-18(23-19(14)26)15-8-4-5-10-21-15/h1-8,10H,9,11-12H2,(H,22,23,26)
• InChIKey: DIPLPOLBAKHRGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-oxo-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-phenylethane-1,2-dione
• IUPAC传统名: 1-[4-oxo-2-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-phenylethane-1,2-dione
• 别名: 7-[oxo(phenyl)acetyl]-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.69144
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2390496
• LogD (pH = 7.4): 1.2207878
• Log P: 1.2399228
• 摩尔折射率: 99.0896 cm^3
• 极化性: 37.1009 Å^3
• 极化表面积: 91.73 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: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.69
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 3