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

• ChemBase编号: 319957
• 分子式: C18H22N2OS
• 平均质量: 314.44508
• 单一同位素质量: 314.14528433
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN(Cc1c(cncc1)C)C
• Canonical SMILES: CN(Cc1ccncc1C)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C18H22N2OS/c1-14-11-19-10-8-15(14)12-20(4)13-17-6-5-16(22-17)7-9-18(2,3)21/h5-6,8,10-11,21H,12-13H2,1-4H3
• InChIKey: YARRQAFDWFORMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.64941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9209251
• LogD (pH = 7.4): 2.688509
• Log P: 3.3838313
• 摩尔折射率: 90.2764 cm^3
• 极化性: 35.212173 Å^3
• 极化表面积: 36.36 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: 1
• Log P: 1.86
• LOG S: -0.78
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6