6-methyl-2-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}pyridin-3-ol

• ChemBase编号: 490947
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(nc(ccc1O)C)CN(Cc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN(Cc1nc(C)ccc1O)Cc1ccccn1)C
• InChI: InChI=1S/C17H23N3O/c1-13(2)10-20(11-15-6-4-5-9-18-15)12-16-17(21)8-7-14(3)19-16/h4-9,13,21H,10-12H2,1-3H3
• InChIKey: JCSDQZUSBQGORW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}pyridin-3-ol
• IUPAC传统名: 6-methyl-2-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}pyridin-3-ol
• 别名: 2-{[isobutyl(pyridin-2-ylmethyl)amino]methyl}-6-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.364432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8050803
• LogD (pH = 7.4): 2.2110314
• Log P: 2.2304935
• 摩尔折射率: 84.1717 cm^3
• 极化性: 33.076183 Å^3
• 极化表面积: 49.25 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: 2.94
• LOG S: -1.49
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6