N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 782809
• 分子式: C19H16N4OS
• 平均质量: 348.42154
• 单一同位素质量: 348.10448215
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2ccccc2)C)cn2c(ncc2)cc1
• Canonical SMILES: CN(C(=O)c1ccc2n(c1)ccn2)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H16N4OS/c1-22(19(24)15-7-8-17-20-9-10-23(17)11-15)12-16-13-25-18(21-16)14-5-3-2-4-6-14/h2-11,13H,12H2,1H3
• InChIKey: XLNWKAIDSVHFAV-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-6-carboxamide
• IUPAC传统名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9196955
• LogD (pH = 7.4): 2.5226495
• Log P: 2.54705
• 摩尔折射率: 109.2086 cm^3
• 极化性: 37.443287 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: 2.41
• LOG S: -3.8
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4