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

• ChemBase编号: 545664
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: c1(C(=O)N(Cc2cc(SC)ccc2)C(C)C)cn2c(nc(c2)C)cc1
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1ccc2n(c1)cc(n2)C)C(C)C
• InChI: InChI=1S/C20H23N3OS/c1-14(2)23(12-16-6-5-7-18(10-16)25-4)20(24)17-8-9-19-21-15(3)11-22(19)13-17/h5-11,13-14H,12H2,1-4H3
• InChIKey: FHPNESAOPGHQHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6664238
• LogD (pH = 7.4): 3.2944777
• Log P: 3.3149853
• 摩尔折射率: 105.9386 cm^3
• 极化性: 39.730343 Å^3
• 极化表面积: 37.61 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: 2
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.53
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 5