6-chloro-N,N-dimethyl-3-[({2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 576686
• 分子式: C20H21ClN8O
• 平均质量: 424.88674
• 单一同位素质量: 424.15268501
• SMILES: c1(nc2n(c1CNCCc1nc(n[nH]1)c1cnccc1)cc(cc2)Cl)C(=O)N(C)C
• Canonical SMILES: Clc1ccc2n(c1)c(CNCCc1[nH]nc(n1)c1cccnc1)c(n2)C(=O)N(C)C
• InChI: InChI=1S/C20H21ClN8O/c1-28(2)20(30)18-15(29-12-14(21)5-6-17(29)25-18)11-23-9-7-16-24-19(27-26-16)13-4-3-8-22-10-13/h3-6,8,10,12,23H,7,9,11H2,1-2H3,(H,24,26,27)
• InChIKey: DXCKZILUNXZXSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N,N-dimethyl-3-[({2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N,N-dimethyl-3-[({2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N,N-dimethyl-3-[({2-[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.536632
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3628145
• LogD (pH = 7.4): 0.37688962
• Log P: 1.2010065
• 摩尔折射率: 127.1212 cm^3
• 极化性: 43.580746 Å^3
• 极化表面积: 104.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.27
• LOG S: -4.51
• 极化表面积: 104.1 Å^2
• 可自由旋转的化学键: 7