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

• ChemBase编号: 853176
• 分子式: C17H14ClN5O
• 平均质量: 339.77896
• 单一同位素质量: 339.08868777
• SMILES: c1(C(=O)N(Cc2nc3c([nH]2)ccc(c3)Cl)C)cn2c(ncc2)cc1
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CN(C(=O)c1ccc2n(c1)ccn2)C
• InChI: InChI=1S/C17H14ClN5O/c1-22(10-15-20-13-4-3-12(18)8-14(13)21-15)17(24)11-2-5-16-19-6-7-23(16)9-11/h2-9H,10H2,1H3,(H,20,21)
• InChIKey: CUWAOCSKBDXKFH-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-methylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-N-methylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.367874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0385569
• LogD (pH = 7.4): 1.7199581
• Log P: 1.7454842
• 摩尔折射率: 92.4631 cm^3
• 极化性: 35.580406 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: 1.5
• LOG S: -4.07
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3