N-benzyl-3-(1H-imidazol-2-yl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 458229
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c1(c(n2c(n1)cccc2)c1ncc[nH]1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1c1[nH]ccn1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C19H17N5O/c1-23(13-14-7-3-2-4-8-14)19(25)16-17(18-20-10-11-21-18)24-12-6-5-9-15(24)22-16/h2-12H,13H2,1H3,(H,20,21)
• InChIKey: UAPCIZSKVKLUGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.829333
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7333204
• LogD (pH = 7.4): 1.9893155
• Log P: 1.9941666
• 摩尔折射率: 106.9827 cm^3
• 极化性: 36.484543 Å^3
• 极化表面积: 66.29 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: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.71
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4