4-(5-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 673286
• 分子式: C15H19N3OS
• 平均质量: 289.39586
• 单一同位素质量: 289.12488324
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN(Cc1ncc[nH]1)C
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C15H19N3OS/c1-15(2,19)7-6-12-4-5-13(20-12)10-18(3)11-14-16-8-9-17-14/h4-5,8-9,19H,10-11H2,1-3H3,(H,16,17)
• InChIKey: HXTZFOMBYBVPGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(5-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• 别名: 4-(5-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-2-thienyl)-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 12.579793
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9240834
• LogD (pH = 7.4): 1.9755338
• Log P: 2.0427787
• 摩尔折射率: 79.6739 cm^3
• 极化性: 31.163885 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 0.74
• LOG S: -0.93
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6