2-(3-{[(5-ethylpyrimidin-2-yl)(methyl)amino]methyl}piperidin-1-yl)ethan-1-ol

• ChemBase编号: 739909
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(ncc(cn1)CC)N(CC1CN(CCC1)CCO)C
• Canonical SMILES: OCCN1CCCC(C1)CN(c1ncc(cn1)CC)C
• InChI: InChI=1S/C15H26N4O/c1-3-13-9-16-15(17-10-13)18(2)11-14-5-4-6-19(12-14)7-8-20/h9-10,14,20H,3-8,11-12H2,1-2H3
• InChIKey: HERHICNBDHHHNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(5-ethylpyrimidin-2-yl)(methyl)amino]methyl}piperidin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3-{[(5-ethylpyrimidin-2-yl)(methyl)amino]methyl}piperidin-1-yl)ethanol
• 别名: 2-(3-{[(5-ethylpyrimidin-2-yl)(methyl)amino]methyl}piperidin-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.593233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3785168
• LogD (pH = 7.4): 0.3335938
• Log P: 1.633417
• 摩尔折射率: 83.2017 cm^3
• 极化性: 31.273663 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.46
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6