3,5-dimethyl-2-{[({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]methyl}pyridin-4-ol

• ChemBase编号: 826240
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(c(c(cnc1CNCc1c(OCC(=C)C)cccc1)C)O)C
• Canonical SMILES: CC(=C)COc1ccccc1CNCc1ncc(c(c1C)O)C
• InChI: InChI=1S/C19H24N2O2/c1-13(2)12-23-18-8-6-5-7-16(18)10-20-11-17-15(4)19(22)14(3)9-21-17/h5-9,20H,1,10-12H2,2-4H3,(H,21,22)
• InChIKey: BMHCBNMMBQTQCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-2-{[({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]methyl}pyridin-4-ol
• IUPAC传统名: 3,5-dimethyl-2-{[({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]methyl}pyridin-4-ol
• 别名: 3,5-dimethyl-2-[({2-[(2-methylprop-2-en-1-yl)oxy]benzyl}amino)methyl]pyridin-4-ol

理论计算性质

JChem

• Acid pKa: 10.795763
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1096604
• LogD (pH = 7.4): 3.4995236
• Log P: 3.6600845
• 摩尔折射率: 93.2107 cm^3
• 极化性: 36.175453 Å^3
• 极化表面积: 54.38 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: 4
• 质子供体: 2
• Log P: 3.4
• LOG S: -3.37
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 7