N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 408780
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1c[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C14H16N4O3/c1-3-9-4-5-10(15-6-9)8-18(2)13(20)11-7-16-14(21)17-12(11)19/h4-7H,3,8H2,1-2H3,(H2,16,17,19,21)
• InChIKey: CBXWVASDAWIUOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-2,4-dioxo-1,3-dihydropyrimidine-5-carboxamide
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.973776
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13035272
• LogD (pH = 7.4): -0.09333323
• Log P: -0.081375755
• 摩尔折射率: 75.2349 cm^3
• 极化性: 28.641243 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.47
• LOG S: -0.91
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 4