N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]-2-(methylamino)-1,3-thiazole-4-carboxamide

• ChemBase编号: 494973
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c1(nc(sc1)NC)C(=O)NC(c1n(ccn1)C)c1ccccc1
• Canonical SMILES: CNc1scc(n1)C(=O)NC(c1nccn1C)c1ccccc1
• InChI: InChI=1S/C16H17N5OS/c1-17-16-19-12(10-23-16)15(22)20-13(11-6-4-3-5-7-11)14-18-8-9-21(14)2/h3-10,13H,1-2H3,(H,17,19)(H,20,22)
• InChIKey: JHDFBLDZQMTSIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]-2-(methylamino)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-(methylamino)-N-[(1-methylimidazol-2-yl)(phenyl)methyl]-1,3-thiazole-4-carboxamide
• 别名: 2-(methylamino)-N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.6722355
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6371645
• LogD (pH = 7.4): 2.0766916
• Log P: 2.0885084
• 摩尔折射率: 90.6856 cm^3
• 极化性: 33.547596 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 1.3
• LOG S: -2.7
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5