N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-4-methyl-1H-imidazole-2-carboxamide

• ChemBase编号: 763962
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: c12nc(cn1cccn2)C(NC(=O)c1nc(c[nH]1)C)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C14H16N6O/c1-3-10(18-13(21)12-16-7-9(2)17-12)11-8-20-6-4-5-15-14(20)19-11/h4-8,10H,3H2,1-2H3,(H,16,17)(H,18,21)
• InChIKey: AEWVXYQBIWSLSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-4-methyl-1H-imidazole-2-carboxamide
• IUPAC传统名: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-4-methyl-1H-imidazole-2-carboxamide
• 别名: N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)-4-methyl-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.268667
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16640891
• LogD (pH = 7.4): 0.16919436
• Log P: 0.16928793
• 摩尔折射率: 78.8965 cm^3
• 极化性: 28.978529 Å^3
• 极化表面积: 87.97 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: 2
• Log P: 0.66
• LOG S: -1.84
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4