5-ethyl-N-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 564041
• 分子式: C14H24N4
• 平均质量: 248.36716
• 单一同位素质量: 248.20009679
• SMILES: c1(ncc(cn1)CC)NCCC1N(C)CCCC1
• Canonical SMILES: CCc1cnc(nc1)NCCC1CCCCN1C
• InChI: InChI=1S/C14H24N4/c1-3-12-10-16-14(17-11-12)15-8-7-13-6-4-5-9-18(13)2/h10-11,13H,3-9H2,1-2H3,(H,15,16,17)
• InChIKey: AMZZYBCLOMYDJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-N-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-2-amine
• 别名: 5-ethyl-N-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.49482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1100731
• LogD (pH = 7.4): 0.42452663
• Log P: 2.1480272
• 摩尔折射率: 77.201 cm^3
• 极化性: 28.816927 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.2
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5