5-{[(butan-2-yl)(methyl)amino]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 434404
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: c1(c(n2c(n1)scc2)CN(C(CC)C)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CCC(N(Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C)C)C
• InChI: InChI=1S/C21H28N4OS/c1-5-16(2)24(4)15-18-19(22-21-25(18)13-14-27-21)20(26)23(3)12-11-17-9-7-6-8-10-17/h6-10,13-14,16H,5,11-12,15H2,1-4H3
• InChIKey: LIHAXJVMENABTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(butan-2-yl)(methyl)amino]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-methyl-5-{[methyl(sec-butyl)amino]methyl}-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: 5-{[sec-butyl(methyl)amino]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9659908
• LogD (pH = 7.4): 2.7394269
• Log P: 3.647531
• 摩尔折射率: 123.4914 cm^3
• 极化性: 42.501522 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.27
• LOG S: -5.65
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 8