[(2-ethylpyrimidin-4-yl)methyl](methyl)[3-(oxolan-2-yl)propyl]amine

• ChemBase编号: 699552
• 分子式: C15H25N3O
• 平均质量: 263.3785
• 单一同位素质量: 263.19976244
• SMILES: n1c(nccc1CN(CCCC1OCCC1)C)CC
• Canonical SMILES: CCc1nccc(n1)CN(CCCC1CCCO1)C
• InChI: InChI=1S/C15H25N3O/c1-3-15-16-9-8-13(17-15)12-18(2)10-4-6-14-7-5-11-19-14/h8-9,14H,3-7,10-12H2,1-2H3
• InChIKey: INXDUJROZCULPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethylpyrimidin-4-yl)methyl](methyl)[3-(oxolan-2-yl)propyl]amine
• IUPAC传统名: [(2-ethylpyrimidin-4-yl)methyl](methyl)[3-(oxolan-2-yl)propyl]amine
• 别名: N-[(2-ethylpyrimidin-4-yl)methyl]-N-methyl-3-(tetrahydrofuran-2-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.013861156
• LogD (pH = 7.4): 1.7118593
• Log P: 2.1601012
• 摩尔折射率: 77.7588 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.01
• LOG S: -0.98
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7