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

• ChemBase编号: 574591
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: n12c(C(=O)N(Cc3n(ccn3)CC)C)csc1nc(c2)c1c(C)cccc1
• Canonical SMILES: CCn1ccnc1CN(C(=O)c1csc2n1cc(n2)c1ccccc1C)C
• InChI: InChI=1S/C20H21N5OS/c1-4-24-10-9-21-18(24)12-23(3)19(26)17-13-27-20-22-16(11-25(17)20)15-8-6-5-7-14(15)2/h5-11,13H,4,12H2,1-3H3
• InChIKey: MVNFMSMOYXCRQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-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): 2.2815502
• LogD (pH = 7.4): 2.8007183
• Log P: 2.817395
• 摩尔折射率: 118.6068 cm^3
• 极化性: 41.217083 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: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: -5.01
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4