N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 572636
• 分子式: C18H16ClN5O
• 平均质量: 353.80554
• 单一同位素质量: 353.10433784
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N(Cc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CN(C(=O)c1nc2n(c1)cc(cc2)C)C
• InChI: InChI=1S/C18H16ClN5O/c1-11-3-6-17-22-15(9-24(17)8-11)18(25)23(2)10-16-20-13-5-4-12(19)7-14(13)21-16/h3-9H,10H2,1-2H3,(H,20,21)
• InChIKey: YUDXWYOHJCINGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.36785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5559235
• LogD (pH = 7.4): 2.6434898
• Log P: 2.644756
• 摩尔折射率: 97.1323 cm^3
• 极化性: 37.348667 Å^3
• 极化表面积: 66.29 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: 2.32
• LOG S: -4.87
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3