6-methyl-3-[4-oxo-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 677260
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)c3cnccc3)CC2)c(=O)[nH]c(cc1)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C19H17N5O3/c1-11-4-5-14(18(26)21-11)19(27)24-8-6-13-15(10-24)22-16(23-17(13)25)12-3-2-7-20-9-12/h2-5,7,9H,6,8,10H2,1H3,(H,21,26)(H,22,23,25)
• InChIKey: MJCMJDFRVWQFAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-[4-oxo-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-3-[4-oxo-2-(pyridin-3-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-pyridin-2-one
• 别名: 7-[(6-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.944282
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8320894
• LogD (pH = 7.4): -0.8410808
• Log P: -0.8302373
• 摩尔折射率: 101.1446 cm^3
• 极化性: 36.684902 Å^3
• 极化表面积: 103.76 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: -0.24
• LOG S: -2.95
• 极化表面积: 111.81 Å^2
• 可自由旋转的化学键: 2