1,3-dimethyl-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 372588
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCCn1c(=O)cccc1C)C
• Canonical SMILES: Cc1cccc(=O)n1CCCNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C16H20N4O4/c1-11-6-4-7-13(21)20(11)9-5-8-17-15(23)12-10-14(22)19(3)16(24)18(12)2/h4,6-7,10H,5,8-9H2,1-3H3,(H,17,23)
• InChIKey: KQZYXXLMVKTIQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-2,6-dioxopyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.142421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0325336
• LogD (pH = 7.4): -1.0325334
• Log P: -1.0325334
• 摩尔折射率: 91.4444 cm^3
• 极化性: 32.93574 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.83
• 极化表面积: 95.1 Å^2
• 可自由旋转的化学键: 5