[(2-ethylpyrimidin-4-yl)methyl](methyl)[2-(pyridin-4-yl)ethyl]amine

• ChemBase编号: 496697
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: n1c(nccc1CN(CCc1ccncc1)C)CC
• Canonical SMILES: CCc1nccc(n1)CN(CCc1ccncc1)C
• InChI: InChI=1S/C15H20N4/c1-3-15-17-10-6-14(18-15)12-19(2)11-7-13-4-8-16-9-5-13/h4-6,8-10H,3,7,11-12H2,1-2H3
• InChIKey: COWXMDARCRGKBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethylpyrimidin-4-yl)methyl](methyl)[2-(pyridin-4-yl)ethyl]amine
• IUPAC传统名: [(2-ethylpyrimidin-4-yl)methyl](methyl)[2-(pyridin-4-yl)ethyl]amine
• 别名: N-[(2-ethylpyrimidin-4-yl)methyl]-N-methyl-2-pyridin-4-ylethanamine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.08816834
• LogD (pH = 7.4): 1.7123057
• Log P: 2.0611575
• 摩尔折射率: 77.2048 cm^3
• 极化性: 29.661015 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.85
• LOG S: 0.51
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 6