[(2-ethylpyrimidin-4-yl)methyl](methyl)[1-(pyridin-3-yl)ethyl]amine

• ChemBase编号: 387297
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: N(C(c1cnccc1)C)(Cc1nc(ncc1)CC)C
• Canonical SMILES: CCc1nccc(n1)CN(C(c1cccnc1)C)C
• InChI: InChI=1S/C15H20N4/c1-4-15-17-9-7-14(18-15)11-19(3)12(2)13-6-5-8-16-10-13/h5-10,12H,4,11H2,1-3H3
• InChIKey: DMEMXUGJSAKENZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethylpyrimidin-4-yl)methyl](methyl)[1-(pyridin-3-yl)ethyl]amine
• IUPAC传统名: [(2-ethylpyrimidin-4-yl)methyl](methyl)[1-(pyridin-3-yl)ethyl]amine
• 别名: N-[(2-ethylpyrimidin-4-yl)methyl]-N-methyl-1-pyridin-3-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.041085
• LogD (pH = 7.4): 2.1298363
• Log P: 2.1973524
• 摩尔折射率: 76.8686 cm^3
• 极化性: 29.737452 Å^3
• 极化表面积: 41.91 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: 4
• 质子供体: 0
• Log P: 0.97
• LOG S: 0.41
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5