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

• ChemBase编号: 855588
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: c1(C(=O)N(C(Cc2nccc(c2)C)C)C)cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1cc(=O)[nH]c(=O)[nH]1)C)C
• InChI: InChI=1S/C15H18N4O3/c1-9-4-5-16-11(6-9)7-10(2)19(3)14(21)12-8-13(20)18-15(22)17-12/h4-6,8,10H,7H2,1-3H3,(H2,17,18,20,22)
• InChIKey: AIJMVECTSQSVHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.814025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0294418
• LogD (pH = 7.4): 0.14858854
• Log P: 0.16802675
• 摩尔折射率: 80.9831 cm^3
• 极化性: 30.47267 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: -0.44
• LOG S: -1.04
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 4