2-methyl-4-(4-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}phenyl)but-3-yn-2-ol

• ChemBase编号: 762034
• 分子式: C22H28N2O
• 平均质量: 336.47052
• 单一同位素质量: 336.22016353
• SMILES: C(#Cc1ccc(CN(Cc2ncccc2)CC(C)C)cc1)C(O)(C)C
• Canonical SMILES: CC(CN(Cc1ccccn1)Cc1ccc(cc1)C#CC(O)(C)C)C
• InChI: InChI=1S/C22H28N2O/c1-18(2)15-24(17-21-7-5-6-14-23-21)16-20-10-8-19(9-11-20)12-13-22(3,4)25/h5-11,14,18,25H,15-17H2,1-4H3
• InChIKey: IZHDZQWHUXVLRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}phenyl)but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}phenyl)but-3-yn-2-ol
• 别名: 4-(4-{[isobutyl(pyridin-2-ylmethyl)amino]methyl}phenyl)-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.715975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6444443
• LogD (pH = 7.4): 3.4121509
• Log P: 4.150864
• 摩尔折射率: 101.7832 cm^3
• 极化性: 40.35965 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: 3.22
• LOG S: -2.1
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 8