N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 482837
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(c(cnc1)CNC(=O)c1cnc(nc1)Nc1ccccc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C19H22N6O/c1-14(2)12-25-13-20-10-17(25)11-21-18(26)15-8-22-19(23-9-15)24-16-6-4-3-5-7-16/h3-10,13-14H,11-12H2,1-2H3,(H,21,26)(H,22,23,24)
• InChIKey: XXFBZSUVMYLJJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.749083
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7614778
• LogD (pH = 7.4): 2.2042212
• Log P: 2.236747
• 摩尔折射率: 101.2154 cm^3
• 极化性: 37.64153 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.15
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7