N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 532500
• 分子式: C18H15N5O
• 平均质量: 317.3446
• 单一同位素质量: 317.12766013
• SMILES: c1(nc2n(c1)cccc2)C(=O)Nc1ccc(n2c(ncc2)C)cc1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C18H15N5O/c1-13-19-9-11-23(13)15-7-5-14(6-8-15)20-18(24)16-12-22-10-3-2-4-17(22)21-16/h2-12H,1H3,(H,20,24)
• InChIKey: ACGJKUWSNPQCSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[4-(2-methylimidazol-1-yl)phenyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.133622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1671171
• LogD (pH = 7.4): 1.9892441
• Log P: 2.1235137
• 摩尔折射率: 103.487 cm^3
• 极化性: 34.751694 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.9
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 3