1,4,6-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: 375942
• 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(cc1C)C)C)C(=O)N1Cc2c(c(=O)[nH]cn2)CC1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1C(=O)N1CCc2c(C1)nc[nH]c2=O)C
• InChI: InChI=1S/C16H18N4O3/c1-9-6-10(2)19(3)15(22)13(9)16(23)20-5-4-11-12(7-20)17-8-18-14(11)21/h6,8H,4-5,7H2,1-3H3,(H,17,18,21)
• InChIKey: VRLYVFLVSZGWLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4,6-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: 1,4,6-trimethyl-3-{4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}pyridin-2-one
• 别名: 7-[(1,4,6-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: -0.54
• LOG S: -2.34
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 1