N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 634970
• 分子式: C19H16N4OS
• 平均质量: 348.42154
• 单一同位素质量: 348.10448215
• SMILES: c1(n2c(nc1)cccc2)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cnc2n1cccc2)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H16N4OS/c1-22(19(24)16-11-20-17-9-5-6-10-23(16)17)12-15-13-25-18(21-15)14-7-3-2-4-8-14/h2-11,13H,12H2,1H3
• InChIKey: BQXKNOYLBGFBBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]imidazo[1,2-a]pyridine-3-carboxamide
• 别名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]imidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3853848
• LogD (pH = 7.4): 2.4659
• Log P: 2.467051
• 摩尔折射率: 109.0861 cm^3
• 极化性: 37.44812 Å^3
• 极化表面积: 50.5 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: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.34
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4