(1-{2-[(5,6-dimethylpyrimidin-4-yl)amino]ethyl}piperidin-3-yl)methanol

• ChemBase编号: 599401
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(c(ncnc1C)NCCN1CC(CO)CCC1)C
• Canonical SMILES: OCC1CCCN(C1)CCNc1ncnc(c1C)C
• InChI: InChI=1S/C14H24N4O/c1-11-12(2)16-10-17-14(11)15-5-7-18-6-3-4-13(8-18)9-19/h10,13,19H,3-9H2,1-2H3,(H,15,16,17)
• InChIKey: LKKXTIFACNRFFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{2-[(5,6-dimethylpyrimidin-4-yl)amino]ethyl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{2-[(5,6-dimethylpyrimidin-4-yl)amino]ethyl}piperidin-3-yl)methanol
• 别名: (1-{2-[(5,6-dimethylpyrimidin-4-yl)amino]ethyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.431463
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4990814
• LogD (pH = 7.4): -0.42863908
• Log P: 0.60062426
• 摩尔折射率: 79.3249 cm^3
• 极化性: 29.352758 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: 1.36
• LOG S: -0.7
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5