6-ethyl-1,5-dimethyl-3-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 414737
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1Cc2c(c(=O)[nH]c(n2)C)CC1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C18H22N4O3/c1-5-15-10(2)8-13(17(24)21(15)4)18(25)22-7-6-12-14(9-22)19-11(3)20-16(12)23/h8H,5-7,9H2,1-4H3,(H,19,20,23)
• InChIKey: IBAZGJBAXBSWSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.222159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47726002
• LogD (pH = 7.4): -0.48292637
• Log P: -0.4771796
• 摩尔折射率: 96.3337 cm^3
• 极化性: 35.35851 Å^3
• 极化表面积: 82.08 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: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.2
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 2