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

• ChemBase编号: 531990
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: c1(c(c2ncc([nH]2)C)n2c(n1)scc2)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1c1ncc([nH]1)C)ccs2)CCc1ccccc1
• InChI: InChI=1S/C19H19N5OS/c1-13-12-20-17(21-13)16-15(22-19-24(16)10-11-26-19)18(25)23(2)9-8-14-6-4-3-5-7-14/h3-7,10-12H,8-9H2,1-2H3,(H,20,21)
• InChIKey: PWRUNTMMPRQANF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(5-methyl-1H-imidazol-2-yl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-methyl-5-(4-methyl-3H-imidazol-2-yl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-methyl-5-(5-methyl-1H-imidazol-2-yl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.938772
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0748389
• LogD (pH = 7.4): 2.5047562
• Log P: 2.5160904
• 摩尔折射率: 124.4634 cm^3
• 极化性: 38.78591 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: 3.09
• LOG S: -4.5
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5