{2,4,6-trimethyl-3-[({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)methyl]phenyl}methanol

• ChemBase编号: 712241
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(c(c(cc(c1CO)C)C)CNCCNc1ncccc1C)C
• Canonical SMILES: OCc1c(C)cc(c(c1C)CNCCNc1ncccc1C)C
• InChI: InChI=1S/C19H27N3O/c1-13-6-5-7-21-19(13)22-9-8-20-11-17-14(2)10-15(3)18(12-23)16(17)4/h5-7,10,20,23H,8-9,11-12H2,1-4H3,(H,21,22)
• InChIKey: IDGLVWKPPSJAFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2,4,6-trimethyl-3-[({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)methyl]phenyl}methanol
• IUPAC传统名: {2,4,6-trimethyl-3-[({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)methyl]phenyl}methanol
• 别名: {2,4,6-trimethyl-3-[({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)methyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 15.066617
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.089817606
• LogD (pH = 7.4): 1.5196172
• Log P: 3.4692144
• 摩尔折射率: 98.7261 cm^3
• 极化性: 36.742535 Å^3
• 极化表面积: 57.18 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: 3
• 质子供体: 3
• Log P: 3.45
• LOG S: -3.42
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 7