N-[(2-aminopyridin-3-yl)methyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 550055
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: n12c(nc(c2)c2c(C)cccc2)scc1C(=O)NCc1c(nccc1)N
• Canonical SMILES: Nc1ncccc1CNC(=O)c1csc2n1cc(n2)c1ccccc1C
• InChI: InChI=1S/C19H17N5OS/c1-12-5-2-3-7-14(12)15-10-24-16(11-26-19(24)23-15)18(25)22-9-13-6-4-8-21-17(13)20/h2-8,10-11H,9H2,1H3,(H2,20,21)(H,22,25)
• InChIKey: MIZDWOBHLXAGHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyridin-3-yl)methyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[(2-aminopyridin-3-yl)methyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[(2-aminopyridin-3-yl)methyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.945116
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6447603
• LogD (pH = 7.4): 2.5496104
• Log P: 2.6063976
• 摩尔折射率: 114.64 cm^3
• 极化性: 39.1994 Å^3
• 极化表面积: 85.31 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: 2
• Log P: 3.68
• LOG S: -4.99
• 极化表面积: 85.31 Å^2
• 可自由旋转的化学键: 4