6-(4-methylphenyl)-N-[1-(pyrazin-2-yl)propan-2-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 381975
• 分子式: C20H19N5OS
• 平均质量: 377.46276
• 单一同位素质量: 377.13103125
• SMILES: n12c(C(=O)NC(Cc3nccnc3)C)csc1nc(c2)c1ccc(cc1)C
• Canonical SMILES: CC(NC(=O)c1csc2n1cc(n2)c1ccc(cc1)C)Cc1cnccn1
• InChI: InChI=1S/C20H19N5OS/c1-13-3-5-15(6-4-13)17-11-25-18(12-27-20(25)24-17)19(26)23-14(2)9-16-10-21-7-8-22-16/h3-8,10-12,14H,9H2,1-2H3,(H,23,26)
• InChIKey: CQRWKTAKNBPRSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methylphenyl)-N-[1-(pyrazin-2-yl)propan-2-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-methylphenyl)-N-[1-(pyrazin-2-yl)propan-2-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-methylphenyl)-N-[1-methyl-2-(2-pyrazinyl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.129531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3566072
• LogD (pH = 7.4): 2.3582325
• Log P: 2.3582532
• 摩尔折射率: 116.0652 cm^3
• 极化性: 40.848976 Å^3
• 极化表面积: 72.18 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: 1
• Log P: 3.08
• LOG S: -5.73
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5