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

• ChemBase编号: 721325
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1c(nccc1)OCC)C
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C15H18N4O4/c1-4-23-14-10(6-5-7-16-14)9-17-13(21)11-8-12(20)19(3)15(22)18(11)2/h5-8H,4,9H2,1-3H3,(H,17,21)
• InChIKey: RBUOROQXRDQNEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.54328
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06379522
• LogD (pH = 7.4): -0.063191734
• Log P: -0.06318401
• 摩尔折射率: 83.7679 cm^3
• 极化性: 31.266432 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.21
• 极化表面积: 95.22 Å^2
• 可自由旋转的化学键: 5