3-[benzyl({[2-(methylamino)pyridin-3-yl]methyl})amino]-2-methylpropan-1-ol

• ChemBase编号: 604176
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(c(nccc1)NC)CN(CC(CO)C)Cc1ccccc1
• Canonical SMILES: OCC(CN(Cc1cccnc1NC)Cc1ccccc1)C
• InChI: InChI=1S/C18H25N3O/c1-15(14-22)11-21(12-16-7-4-3-5-8-16)13-17-9-6-10-20-18(17)19-2/h3-10,15,22H,11-14H2,1-2H3,(H,19,20)
• InChIKey: BDWIPYGYBKNXEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[benzyl({[2-(methylamino)pyridin-3-yl]methyl})amino]-2-methylpropan-1-ol
• IUPAC传统名: 3-[benzyl({[2-(methylamino)pyridin-3-yl]methyl})amino]-2-methylpropan-1-ol
• 别名: 3-(benzyl{[2-(methylamino)pyridin-3-yl]methyl}amino)-2-methylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 15.440261
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.38221964
• LogD (pH = 7.4): 1.4256827
• Log P: 2.33786
• 摩尔折射率: 93.1378 cm^3
• 极化性: 35.215057 Å^3
• 极化表面积: 48.39 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: 2
• Log P: 2.87
• LOG S: -2.83
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 8