2-(dimethyl-1,3-thiazol-5-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 698753
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c1(sc(nc1C)C)CC(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C16H17N5OS/c1-11-14(23-12(2)20-11)8-15(22)19-9-13-4-3-5-18-16(13)21-7-6-17-10-21/h3-7,10H,8-9H2,1-2H3,(H,19,22)
• InChIKey: UPJFQIDOSLUBQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.9446335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4849164
• LogD (pH = 7.4): 0.9139233
• Log P: 0.9378174
• 摩尔折射率: 98.8268 cm^3
• 极化性: 33.489487 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.87
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5