6-(4-chlorophenyl)-N-methyl-N-(1-methylpyrrolidin-3-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 794112
• 分子式: C18H19ClN4OS
• 平均质量: 374.88766
• 单一同位素质量: 374.09680993
• SMILES: c1(n2c(nc(c2)c2ccc(cc2)Cl)sc1)C(=O)N(C1CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)N(C(=O)c1csc2n1cc(n2)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H19ClN4OS/c1-21-8-7-14(9-21)22(2)17(24)16-11-25-18-20-15(10-23(16)18)12-3-5-13(19)6-4-12/h3-6,10-11,14H,7-9H2,1-2H3
• InChIKey: IAVPTKVJXNSHCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-chlorophenyl)-N-methyl-N-(1-methylpyrrolidin-3-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-chlorophenyl)-N-methyl-N-(1-methylpyrrolidin-3-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-chlorophenyl)-N-methyl-N-(1-methyl-3-pyrrolidinyl)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): 0.13879628
• LogD (pH = 7.4): 1.9052793
• Log P: 2.615211
• 摩尔折射率: 112.4164 cm^3
• 极化性: 39.478878 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.88
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3