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

• ChemBase编号: 499325
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NC(c1nc(ccc1)C)CC
• Canonical SMILES: CCC(c1cccc(n1)C)NC(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C14H16N4O3/c1-3-9(10-6-4-5-8(2)15-10)16-13(20)11-7-12(19)18-14(21)17-11/h4-7,9H,3H2,1-2H3,(H,16,20)(H2,17,18,19,21)
• InChIKey: XPYAUFPYZOCIJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.817573
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.07108535
• LogD (pH = 7.4): -0.0170787
• Log P: -1.662E-6
• 摩尔折射率: 75.5364 cm^3
• 极化性: 28.64192 Å^3
• 极化表面积: 100.19 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: 3
• Log P: -0.09
• LOG S: -1.24
• 极化表面积: 107.71 Å^2
• 可自由旋转的化学键: 4