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

• ChemBase编号: 475043
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: c1(nc2n(c1CNC1CCCC1)ccs2)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CNC1CCCC1)ccs2)CCc1ccccc1
• InChI: InChI=1S/C21H26N4OS/c1-24(12-11-16-7-3-2-4-8-16)20(26)19-18(15-22-17-9-5-6-10-17)25-13-14-27-21(25)23-19/h2-4,7-8,13-14,17,22H,5-6,9-12,15H2,1H3
• InChIKey: DMTQFLDIRLBKTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(cyclopentylamino)methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: 5-[(cyclopentylamino)methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: 5-[(cyclopentylamino)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: 1
• LogD (pH = 5.5): 0.3608556
• LogD (pH = 7.4): 1.9262465
• Log P: 3.3232796
• 摩尔折射率: 120.9185 cm^3
• 极化性: 41.773766 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.12
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 7