[(5-ethylpyridin-2-yl)methyl](methyl)[(3-methylpyridin-4-yl)methyl]amine

• ChemBase编号: 682771
• 分子式: C16H21N3
• 平均质量: 255.35804
• 单一同位素质量: 255.17354769
• SMILES: n1c(CN(Cc2c(cncc2)C)C)ccc(c1)CC
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1ccncc1C)C
• InChI: InChI=1S/C16H21N3/c1-4-14-5-6-16(18-10-14)12-19(3)11-15-7-8-17-9-13(15)2/h5-10H,4,11-12H2,1-3H3
• InChIKey: NYCJMYBZMIUGAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylpyridin-2-yl)methyl](methyl)[(3-methylpyridin-4-yl)methyl]amine
• IUPAC传统名: [(5-ethylpyridin-2-yl)methyl](methyl)[(3-methylpyridin-4-yl)methyl]amine
• 别名: 1-(5-ethylpyridin-2-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2620052
• LogD (pH = 7.4): 2.615825
• Log P: 2.7566543
• 摩尔折射率: 79.0607 cm^3
• 极化性: 30.574205 Å^3
• 极化表面积: 29.02 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: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -0.73
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5