1-[(2-ethylpyrimidin-5-yl)methyl]-N,N-dimethylpiperidin-3-amine

• ChemBase编号: 695938
• 分子式: C14H24N4
• 平均质量: 248.36716
• 单一同位素质量: 248.20009679
• SMILES: N1(CC(N(C)C)CCC1)Cc1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)CN1CCCC(C1)N(C)C
• InChI: InChI=1S/C14H24N4/c1-4-14-15-8-12(9-16-14)10-18-7-5-6-13(11-18)17(2)3/h8-9,13H,4-7,10-11H2,1-3H3
• InChIKey: AGRZVKFYENYRBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethylpyrimidin-5-yl)methyl]-N,N-dimethylpiperidin-3-amine
• IUPAC传统名: 1-[(2-ethylpyrimidin-5-yl)methyl]-N,N-dimethylpiperidin-3-amine
• 别名: 1-[(2-ethylpyrimidin-5-yl)methyl]-N,N-dimethylpiperidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9911419
• LogD (pH = 7.4): -0.6005009
• Log P: 1.5723249
• 摩尔折射率: 75.7466 cm^3
• 极化性: 29.20719 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.28
• LOG S: -0.24
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4