2-{[(furan-2-ylmethyl)(3-methylbutan-2-yl)amino]methyl}-6-methylpyridin-3-ol

• ChemBase编号: 752087
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N(Cc1nc(ccc1O)C)(Cc1occc1)C(C(C)C)C
• Canonical SMILES: Cc1ccc(c(n1)CN(C(C(C)C)C)Cc1ccco1)O
• InChI: InChI=1S/C17H24N2O2/c1-12(2)14(4)19(10-15-6-5-9-21-15)11-16-17(20)8-7-13(3)18-16/h5-9,12,14,20H,10-11H2,1-4H3
• InChIKey: SXRYYJURSAFUCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(furan-2-ylmethyl)(3-methylbutan-2-yl)amino]methyl}-6-methylpyridin-3-ol
• IUPAC传统名: 2-{[(furan-2-ylmethyl)(3-methylbutan-2-yl)amino]methyl}-6-methylpyridin-3-ol
• 别名: 2-{[(1,2-dimethylpropyl)(2-furylmethyl)amino]methyl}-6-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.539544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4383634
• LogD (pH = 7.4): 2.178168
• Log P: 2.5253189
• 摩尔折射率: 83.6605 cm^3
• 极化性: 32.66952 Å^3
• 极化表面积: 49.5 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: 4
• 质子供体: 1
• Log P: 3.92
• LOG S: -3.65
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6