6-methyl-2-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)pyridin-3-ol

• ChemBase编号: 352238
• 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(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(Cc1nc(C)ccc1O)C)C
• InChI: InChI=1S/C17H23N3O/c1-12-7-8-18-15(9-12)10-14(3)20(4)11-16-17(21)6-5-13(2)19-16/h5-9,14,21H,10-11H2,1-4H3
• InChIKey: IASDVYRIMHTAFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)pyridin-3-ol
• IUPAC传统名: 6-methyl-2-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)pyridin-3-ol
• 别名: 6-methyl-2-({methyl[1-methyl-2-(4-methylpyridin-2-yl)ethyl]amino}methyl)pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.559827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3332642
• LogD (pH = 7.4): 1.4446441
• Log P: 1.8057588
• 摩尔折射率: 84.5869 cm^3
• 极化性: 32.920643 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -1.21
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5