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

• ChemBase编号: 515772
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(nc2n(c1CNC1CCC1)ccs2)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CNC1CCC1)ccs2)CCc1ccccc1
• InChI: InChI=1S/C20H24N4OS/c1-23(11-10-15-6-3-2-4-7-15)19(25)18-17(14-21-16-8-5-9-16)24-12-13-26-20(24)22-18/h2-4,6-7,12-13,16,21H,5,8-11,14H2,1H3
• InChIKey: ZAOUXPLTSUSPKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(cyclobutylamino)methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: 5-[(cyclobutylamino)methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: 5-[(cyclobutylamino)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): 0.09147121
• LogD (pH = 7.4): 1.7722759
• Log P: 2.878711
• 摩尔折射率: 116.3175 cm^3
• 极化性: 39.933243 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: 2.15
• LOG S: -3.84
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 7