6-(2-chlorophenyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 821958
• 分子式: C21H19ClN4OS
• 平均质量: 410.91976
• 单一同位素质量: 410.09680993
• SMILES: n12c(C(=O)NC(Cc3ncccc3C)C)csc1nc(c2)c1c(Cl)cccc1
• Canonical SMILES: CC(NC(=O)c1csc2n1cc(n2)c1ccccc1Cl)Cc1ncccc1C
• InChI: InChI=1S/C21H19ClN4OS/c1-13-6-5-9-23-17(13)10-14(2)24-20(27)19-12-28-21-25-18(11-26(19)21)15-7-3-4-8-16(15)22/h3-9,11-12,14H,10H2,1-2H3,(H,24,27)
• InChIKey: OTRICZMCVCROMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-chlorophenyl)-N-[1-methyl-2-(3-methyl-2-pyridinyl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.104566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.049265
• LogD (pH = 7.4): 4.1780367
• Log P: 4.1799703
• 摩尔折射率: 123.0269 cm^3
• 极化性: 43.624977 Å^3
• 极化表面积: 59.29 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: 4
• 质子供体: 1
• Log P: 4.45
• LOG S: -6.77
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5