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

• ChemBase编号: 632915
• 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(CCC1)(C)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CN1CCCC1(C)C)ccs2)CCc1ccccc1
• InChI: InChI=1S/C22H28N4OS/c1-22(2)11-7-12-25(22)16-18-19(23-21-26(18)14-15-28-21)20(27)24(3)13-10-17-8-5-4-6-9-17/h4-6,8-9,14-15H,7,10-13,16H2,1-3H3
• InChIKey: PWMLMPBCOICBOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: 5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: 5-[(2,2-dimethylpyrrolidin-1-yl)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): 1.1019505
• LogD (pH = 7.4): 2.848761
• Log P: 3.4545748
• 摩尔折射率: 126.398 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: 4.11
• LOG S: -5.6
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6