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

• ChemBase编号: 726722
• 分子式: C22H28N2O
• 平均质量: 336.47052
• 单一同位素质量: 336.22016353
• SMILES: C(#Cc1ccc(CN(C(Cc2nccc(c2)C)C)C)cc1)C(O)(C)C
• Canonical SMILES: CN(C(Cc1nccc(c1)C)C)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C22H28N2O/c1-17-11-13-23-21(14-17)15-18(2)24(5)16-20-8-6-19(7-9-20)10-12-22(3,4)25/h6-9,11,13-14,18,25H,15-16H2,1-5H3
• InChIKey: GEQYIDVWLXTCOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.715988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7339961
• LogD (pH = 7.4): 2.2372034
• Log P: 4.0735703
• 摩尔折射率: 102.1984 cm^3
• 极化性: 40.201572 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: 2.9
• LOG S: -1.83
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 7