2-methyl-4-(5-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}thiophen-2-yl)but-3-yn-2-ol

• ChemBase编号: 703783
• 分子式: C20H26N2OS
• 平均质量: 342.49824
• 单一同位素质量: 342.17658446
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN(Cc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN(Cc1ccc(s1)C#CC(O)(C)C)Cc1ccccn1)C
• InChI: InChI=1S/C20H26N2OS/c1-16(2)13-22(14-17-7-5-6-12-21-17)15-19-9-8-18(24-19)10-11-20(3,4)23/h5-9,12,16,23H,13-15H2,1-4H3
• InChIKey: UVNFANRKFBPVHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.649409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.922195
• LogD (pH = 7.4): 3.6518857
• Log P: 4.196185
• 摩尔折射率: 98.4572 cm^3
• 极化性: 38.977318 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -1.84
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 8