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

• ChemBase编号: 557199
• 分子式: C19H18ClN5O
• 平均质量: 367.83212
• 单一同位素质量: 367.1199879
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N(CCc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCN(C(=O)c1nc2n(c1)cc(cc2)C)C
• InChI: InChI=1S/C19H18ClN5O/c1-12-3-6-18-23-16(11-25(18)10-12)19(26)24(2)8-7-17-21-14-5-4-13(20)9-15(14)22-17/h3-6,9-11H,7-8H2,1-2H3,(H,21,22)
• InChIKey: HIISGDPJBVXBKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.704356
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7207541
• LogD (pH = 7.4): 2.8793125
• Log P: 2.8817687
• 摩尔折射率: 101.8317 cm^3
• 极化性: 39.18974 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: 2.52
• LOG S: -5.14
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4