N-benzyl-2-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 558297
• 分子式: C21H20N4OS
• 平均质量: 376.4747
• 单一同位素质量: 376.13578228
• SMILES: c1(C(=O)N(Cc2c(ncs2)C)Cc2ccccc2)cn2c(nc(c2)C)cc1
• Canonical SMILES: Cc1nc2n(c1)cc(cc2)C(=O)N(Cc1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C21H20N4OS/c1-15-10-24-12-18(8-9-20(24)23-15)21(26)25(11-17-6-4-3-5-7-17)13-19-16(2)22-14-27-19/h3-10,12,14H,11,13H2,1-2H3
• InChIKey: NXVGRZQFWDTIOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-benzyl-2-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-benzyl-2-methyl-N-[(4-methyl-1,3-thiazol-5-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): 1.9123753
• LogD (pH = 7.4): 2.539997
• Log P: 2.5604606
• 摩尔折射率: 108.2089 cm^3
• 极化性: 40.28614 Å^3
• 极化表面积: 50.5 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: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.88
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5