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

• ChemBase编号: 540702
• 分子式: C13H17N5O3
• 平均质量: 291.30578
• 单一同位素质量: 291.13313943
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCCn1cncc1)C
• Canonical SMILES: O=c1cc(C(=O)NCCCn2ccnc2)n(c(=O)n1C)C
• InChI: InChI=1S/C13H17N5O3/c1-16-10(8-11(19)17(2)13(16)21)12(20)15-4-3-6-18-7-5-14-9-18/h5,7-9H,3-4,6H2,1-2H3,(H,15,20)
• InChIKey: JTXJKQFZHHNSKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.956098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9295286
• LogD (pH = 7.4): -1.4653577
• Log P: -1.3966923
• 摩尔折射率: 76.5928 cm^3
• 极化性: 28.314388 Å^3
• 极化表面积: 87.54 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: -0.69
• LOG S: -2.04
• 极化表面积: 90.92 Å^2
• 可自由旋转的化学键: 5