N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 693279
• 分子式: C20H21N5O2S
• 平均质量: 395.47804
• 单一同位素质量: 395.14159594
• SMILES: n12c(C(=O)N(Cc3n(ccn3)C)CCO)csc1nc(c2)c1ccc(cc1)C
• Canonical SMILES: OCCN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)C)Cc1nccn1C
• InChI: InChI=1S/C20H21N5O2S/c1-14-3-5-15(6-4-14)16-11-25-17(13-28-20(25)22-16)19(27)24(9-10-26)12-18-21-7-8-23(18)2/h3-8,11,13,26H,9-10,12H2,1-2H3
• InChIKey: OODHFDCNNRWRJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2203393
• LogD (pH = 7.4): 1.7528064
• Log P: 1.7704849
• 摩尔折射率: 120.1505 cm^3
• 极化性: 41.843685 Å^3
• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -4.0
• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 6