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

• ChemBase编号: 834763
• 分子式: C14H24N4
• 平均质量: 248.36716
• 单一同位素质量: 248.20009679
• SMILES: c1(ncc(cn1)CC)NCCN1C(C)CCCC1
• Canonical SMILES: CCc1cnc(nc1)NCCN1CCCCC1C
• InChI: InChI=1S/C14H24N4/c1-3-13-10-16-14(17-11-13)15-7-9-18-8-5-4-6-12(18)2/h10-12H,3-9H2,1-2H3,(H,15,16,17)
• InChIKey: YWCGVELDYNKZMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.881263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6056455
• LogD (pH = 7.4): 1.0886639
• Log P: 2.4448752
• 摩尔折射率: 77.0842 cm^3
• 极化性: 28.8169 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: 3.12
• LOG S: -2.67
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5