2-[4-({[(4,6-dimethylpyridin-2-yl)methyl](methyl)amino}methyl)phenyl]ethan-1-amine

• ChemBase编号: 737947
• 分子式: C18H25N3
• 平均质量: 283.4112
• 单一同位素质量: 283.20484782
• SMILES: n1c(CN(Cc2ccc(cc2)CCN)C)cc(cc1C)C
• Canonical SMILES: NCCc1ccc(cc1)CN(Cc1cc(C)cc(n1)C)C
• InChI: InChI=1S/C18H25N3/c1-14-10-15(2)20-18(11-14)13-21(3)12-17-6-4-16(5-7-17)8-9-19/h4-7,10-11H,8-9,12-13,19H2,1-3H3
• InChIKey: IQMAEXIICVMZKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[(4,6-dimethylpyridin-2-yl)methyl](methyl)amino}methyl)phenyl]ethan-1-amine
• IUPAC传统名: 2-[4-({[(4,6-dimethylpyridin-2-yl)methyl](methyl)amino}methyl)phenyl]ethanamine
• 别名: 2-(4-{[[(4,6-dimethylpyridin-2-yl)methyl](methyl)amino]methyl}phenyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3452272
• LogD (pH = 7.4): -0.044533357
• Log P: 2.5621364
• 摩尔折射率: 89.3953 cm^3
• 极化性: 34.793045 Å^3
• 极化表面积: 42.15 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: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -1.11
• 极化表面积: 42.15 Å^2
• 可自由旋转的化学键: 6