N-methyl-5-[(2-methylpiperidin-1-yl)methyl]-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 396376
• 分子式: C22H28N4OS
• 平均质量: 396.54892
• 单一同位素质量: 396.19838254
• SMILES: c1(c(n2c(n1)scc2)CN1C(C)CCCC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CC1CCCCN1Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C22H28N4OS/c1-17-8-6-7-12-25(17)16-19-20(23-22-26(19)14-15-28-22)21(27)24(2)13-11-18-9-4-3-5-10-18/h3-5,9-10,14-15,17H,6-8,11-13,16H2,1-2H3
• InChIKey: MZGVIQYIHZQVOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[(2-methylpiperidin-1-yl)methyl]-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-methyl-5-[(2-methylpiperidin-1-yl)methyl]-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-methyl-5-[(2-methylpiperidin-1-yl)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): 1.611491
• LogD (pH = 7.4): 3.255332
• Log P: 3.6185668
• 摩尔折射率: 126.3608 cm^3
• 极化性: 43.614758 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.13
• LOG S: -5.62
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6