N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 764005
• 分子式: C21H21N5OS
• 平均质量: 391.48934
• 单一同位素质量: 391.14668132
• SMILES: c1(n2c(nc(c2)c2c(C)cccc2)sc1)C(=O)N(Cc1n(ccn1)C)C1CC1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1C)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C21H21N5OS/c1-14-5-3-4-6-16(14)17-11-26-18(13-28-21(26)23-17)20(27)25(15-7-8-15)12-19-22-9-10-24(19)2/h3-6,9-11,13,15H,7-8,12H2,1-2H3
• InChIKey: IFGRLUSYKVARKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(1-methylimidazol-2-yl)methyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3761666
• LogD (pH = 7.4): 2.9084826
• Log P: 2.9261515
• 摩尔折射率: 121.0694 cm^3
• 极化性: 42.330593 Å^3
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.56
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 5