N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide

• ChemBase编号: 368374
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(=O)[nH]c(cc1C(=O)NCc1c(n2cncc2)nccc1)CC(C)C
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)NCc1cccnc1n1cncc1)C
• InChI: InChI=1S/C18H20N6O2/c1-12(2)8-14-9-15(23-18(26)22-14)17(25)21-10-13-4-3-5-20-16(13)24-7-6-19-11-24/h3-7,9,11-12H,8,10H2,1-2H3,(H,21,25)(H,22,23,26)
• InChIKey: HFJFFNLAKDSUGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.62808
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8555541
• LogD (pH = 7.4): 1.2804623
• Log P: 1.3066019
• 摩尔折射率: 108.2794 cm^3
• 极化性: 36.45836 Å^3
• 极化表面积: 101.27 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: 5
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.38
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6