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

• ChemBase编号: 791844
• 分子式: C15H25N3O
• 平均质量: 263.3785
• 单一同位素质量: 263.19976244
• SMILES: n1c(nccc1CN(CCC1CCOCC1)C)CC
• Canonical SMILES: CCc1nccc(n1)CN(CCC1CCOCC1)C
• InChI: InChI=1S/C15H25N3O/c1-3-15-16-8-4-14(17-15)12-18(2)9-5-13-6-10-19-11-7-13/h4,8,13H,3,5-7,9-12H2,1-2H3
• InChIKey: YNSNTUXJFOFHDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethylpyrimidin-4-yl)methyl](methyl)[2-(oxan-4-yl)ethyl]amine
• IUPAC传统名: [(2-ethylpyrimidin-4-yl)methyl](methyl)[2-(oxan-4-yl)ethyl]amine
• 别名: N-[(2-ethylpyrimidin-4-yl)methyl]-N-methyl-2-(tetrahydro-2H-pyran-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.21157564
• LogD (pH = 7.4): 1.5021662
• Log P: 1.9845676
• 摩尔折射率: 77.9656 cm^3
• 极化性: 30.205866 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 0.87
• LOG S: -0.86
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6