3-(5-{[(butan-2-yl)(pyridin-4-ylmethyl)amino]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 448842
• 分子式: C18H22N2OS
• 平均质量: 314.44508
• 单一同位素质量: 314.14528433
• SMILES: c1(scc(C#CCO)c1)CN(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1ccncc1)Cc1scc(c1)C#CCO)C
• InChI: InChI=1S/C18H22N2OS/c1-3-15(2)20(12-16-6-8-19-9-7-16)13-18-11-17(14-22-18)5-4-10-21/h6-9,11,14-15,21H,3,10,12-13H2,1-2H3
• InChIKey: NMAUXXVLATTWHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[(butan-2-yl)(pyridin-4-ylmethyl)amino]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[(pyridin-4-ylmethyl)(sec-butyl)amino]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[sec-butyl(pyridin-4-ylmethyl)amino]methyl}-3-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091496
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2490517
• LogD (pH = 7.4): 1.9267162
• Log P: 3.3367243
• 摩尔折射率: 90.0855 cm^3
• 极化性: 35.27899 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: 2.07
• LOG S: -0.95
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 8