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

• ChemBase编号: 320996
• 分子式: C22H25ClN6O
• 平均质量: 424.9265
• 单一同位素质量: 424.17783713
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(Cc1nc2c([nH]1)cc(c(c2)C)C)C)C(=O)N(C)C
• Canonical SMILES: CN(Cc1c(nc2n1cc(Cl)cc2)C(=O)N(C)C)Cc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C22H25ClN6O/c1-13-8-16-17(9-14(13)2)25-19(24-16)12-28(5)11-18-21(22(30)27(3)4)26-20-7-6-15(23)10-29(18)20/h6-10H,11-12H2,1-5H3,(H,24,25)
• InChIKey: DYMPTGSJMYQRMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.960408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2538316
• LogD (pH = 7.4): 2.9928505
• Log P: 3.0195754
• 摩尔折射率: 120.5937 cm^3
• 极化性: 46.16199 Å^3
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.75
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 5