N,6-dimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 606099
• 分子式: C18H19N3OS
• 平均质量: 325.42796
• 单一同位素质量: 325.12488324
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1cn2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C18H19N3OS/c1-13-7-8-17-19-16(12-21(17)10-13)18(22)20(2)11-14-5-4-6-15(9-14)23-3/h4-10,12H,11H2,1-3H3
• InChIKey: BDWXEMYNEBNSQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N,6-dimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N,6-dimethyl-N-[3-(methylthio)benzyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3005958
• LogD (pH = 7.4): 3.3093905
• Log P: 3.3095038
• 摩尔折射率: 96.8489 cm^3
• 极化性: 36.047832 Å^3
• 极化表面积: 37.61 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: 2
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.88
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 4