2-methyl-4-[5-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)thiophen-2-yl]but-3-yn-2-ol

• ChemBase编号: 535489
• 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(C(c1ncccc1)C)C
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C18H22N2OS/c1-14(17-7-5-6-12-19-17)20(4)13-16-9-8-15(22-16)10-11-18(2,3)21/h5-9,12,14,21H,13H2,1-4H3
• InChIKey: QQXBWBYYTJKPFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[5-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)thiophen-2-yl]but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-[5-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)thiophen-2-yl]but-3-yn-2-ol
• 别名: 2-methyl-4-(5-{[methyl(1-pyridin-2-ylethyl)amino]methyl}-2-thienyl)but-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): 1.8230717
• LogD (pH = 7.4): 3.3097925
• Log P: 3.520646
• 摩尔折射率: 89.2069 cm^3
• 极化性: 35.29007 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: 1.72
• LOG S: -0.66
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6