5-(1H-imidazol-2-yl)-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 833810
• 分子式: C18H17N5OS
• 平均质量: 351.42548
• 单一同位素质量: 351.11538119
• SMILES: c1(c(n2c(n1)scc2)c1ncc[nH]1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1c1ncc[nH]1)ccs2)CCc1ccccc1
• InChI: InChI=1S/C18H17N5OS/c1-22(10-7-13-5-3-2-4-6-13)17(24)14-15(16-19-8-9-20-16)23-11-12-25-18(23)21-14/h2-6,8-9,11-12H,7,10H2,1H3,(H,19,20)
• InChIKey: FLXCZBFKKNHIQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-2-yl)-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: 5-(1H-imidazol-2-yl)-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: 5-(1H-imidazol-2-yl)-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.624265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1002395
• LogD (pH = 7.4): 2.3127713
• Log P: 2.3165293
• 摩尔折射率: 119.3137 cm^3
• 极化性: 37.0253 Å^3
• 极化表面积: 66.29 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: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.0
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5