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

• ChemBase编号: 480359
• 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(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: CN(C(Cc1nccc(c1)C)C)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C20H26N2OS/c1-15-9-11-21-17(12-15)13-16(2)22(5)14-19-7-6-18(24-19)8-10-20(3,4)23/h6-7,9,11-12,16,23H,13-14H2,1-5H3
• InChIKey: ZCOOZPWEFIGBDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[5-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)thiophen-2-yl]but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-[5-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)thiophen-2-yl]but-3-yn-2-ol
• 别名: 2-methyl-4-[5-({methyl[1-methyl-2-(4-methylpyridin-2-yl)ethyl]amino}methyl)-2-thienyl]but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.649418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9184384
• LogD (pH = 7.4): 2.584195
• Log P: 4.1188912
• 摩尔折射率: 98.8724 cm^3
• 极化性: 38.82282 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -1.57
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 7