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

• ChemBase编号: 614130
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NCc1c(n2c(ncc2)C)cccc1
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C19H18N6O/c1-13-17(25-10-5-8-21-19(25)23-13)18(26)22-12-15-6-3-4-7-16(15)24-11-9-20-14(24)2/h3-11H,12H2,1-2H3,(H,22,26)
• InChIKey: HKUPHAXOBXDSPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.771216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40800434
• LogD (pH = 7.4): 0.41008696
• Log P: 0.5436849
• 摩尔折射率: 110.2354 cm^3
• 极化性: 37.294785 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.35
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4