N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 381913
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NCc1c(n2cncc2)cccc1
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)NCc1ccccc1n1cncc1
• InChI: InChI=1S/C18H16N6O/c1-13-16(24-9-4-7-20-18(24)22-13)17(25)21-11-14-5-2-3-6-15(14)23-10-8-19-12-23/h2-10,12H,11H2,1H3,(H,21,25)
• InChIKey: OPGDZVUFOLDCTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)phenyl]methyl}-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)benzyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.77099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.054273676
• LogD (pH = 7.4): 0.3882459
• Log P: 0.42062017
• 摩尔折射率: 105.7947 cm^3
• 极化性: 35.531155 Å^3
• 极化表面积: 77.11 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.14
• 极化表面积: 77.11 Å^2