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

• ChemBase编号: 627292
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)N1Cc2c(c(=O)[nH]cn2)CC1
• Canonical SMILES: O=C(c1cc(C)c(n(c1=O)C)C)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C16H18N4O3/c1-9-6-12(15(22)19(3)10(9)2)16(23)20-5-4-11-13(7-20)17-8-18-14(11)21/h6,8H,4-5,7H2,1-3H3,(H,17,18,21)
• InChIKey: KWYWZTKYHRCJKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.365077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0484712
• LogD (pH = 7.4): -1.0525458
• Log P: -1.0484006
• 摩尔折射率: 87.3192 cm^3
• 极化性: 31.692114 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.33
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 1