N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 409340
• 分子式: C13H17N5O3
• 平均质量: 291.30578
• 单一同位素质量: 291.13313943
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NCc1n(cnc1)CC(C)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)NCc1cncn1CC(C)C
• InChI: InChI=1S/C13H17N5O3/c1-8(2)6-18-7-14-4-9(18)5-15-12(20)10-3-11(19)17-13(21)16-10/h3-4,7-8H,5-6H2,1-2H3,(H,15,20)(H2,16,17,19,21)
• InChIKey: UCAJJZUZKVSBMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.81982
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.292417
• LogD (pH = 7.4): -0.86555946
• Log P: -0.8169476
• 摩尔折射率: 76.0793 cm^3
• 极化性: 28.235699 Å^3
• 极化表面积: 105.12 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: 3
• Log P: -0.95
• LOG S: -1.82
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 5