N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide

• ChemBase编号: 436295
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: n1c(=O)[nH]c(cc1C(=O)NC(c1nc(c[nH]1)C)CC)CC(C)C
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)c1cc(CC(C)C)[nH]c(=O)n1
• InChI: InChI=1S/C16H23N5O2/c1-5-12(14-17-8-10(4)18-14)20-15(22)13-7-11(6-9(2)3)19-16(23)21-13/h7-9,12H,5-6H2,1-4H3,(H,17,18)(H,20,22)(H,19,21,23)
• InChIKey: KSCQIZRSTHPEJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide
• IUPAC传统名: N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
• 别名: 6-isobutyl-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-2-oxo-1,2-dihydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.627547
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7637473
• LogD (pH = 7.4): 1.3253431
• Log P: 1.3440055
• 摩尔折射率: 88.0656 cm^3
• 极化性: 33.204773 Å^3
• 极化表面积: 99.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.56
• LOG S: -2.85
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 6