3-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]methyl}-6-chloro-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 851808
• 分子式: C19H19ClN6OS
• 平均质量: 414.91176
• 单一同位素质量: 414.10295794
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(Cc1cc2c(nsn2)cc1)C)C(=O)N(C)C
• Canonical SMILES: CN(Cc1c(nc2n1cc(Cl)cc2)C(=O)N(C)C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C19H19ClN6OS/c1-24(2)19(27)18-16(26-10-13(20)5-7-17(26)21-18)11-25(3)9-12-4-6-14-15(8-12)23-28-22-14/h4-8,10H,9,11H2,1-3H3
• InChIKey: GPTCISDKVSTEIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9782804
• LogD (pH = 7.4): 2.523078
• Log P: 2.776937
• 摩尔折射率: 112.7562 cm^3
• 极化性: 42.802834 Å^3
• 极化表面积: 66.63 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: 6
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.76
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 5