1-{2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethyl}piperidin-4-ol

• ChemBase编号: 709404
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1c(c(cnc1C)CC)NCCN1CCC(CC1)O
• Canonical SMILES: CCc1cnc(nc1NCCN1CCC(CC1)O)C
• InChI: InChI=1S/C14H24N4O/c1-3-12-10-16-11(2)17-14(12)15-6-9-18-7-4-13(19)5-8-18/h10,13,19H,3-9H2,1-2H3,(H,15,16,17)
• InChIKey: IZMCBXNGMNEBGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethyl}piperidin-4-ol
• IUPAC传统名: 1-{2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethyl}piperidin-4-ol
• 别名: 1-{2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179287
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.901478
• LogD (pH = 7.4): 0.31442612
• Log P: 0.9999748
• 摩尔折射率: 79.2396 cm^3
• 极化性: 29.353237 Å^3
• 极化表面积: 61.28 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: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -1.29
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5