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

• ChemBase编号: 572406
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(ncc(cn1)C)N(CC1CCN(CC1)CCO)C
• Canonical SMILES: OCCN1CCC(CC1)CN(c1ncc(cn1)C)C
• InChI: InChI=1S/C14H24N4O/c1-12-9-15-14(16-10-12)17(2)11-13-3-5-18(6-4-13)7-8-19/h9-10,13,19H,3-8,11H2,1-2H3
• InChIKey: OORYESIZRQZOJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0144384
• LogD (pH = 7.4): -0.38579515
• Log P: 1.1472915
• 摩尔折射率: 78.6995 cm^3
• 极化性: 29.433424 Å^3
• 极化表面积: 52.49 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: 1
• Log P: 2.13
• LOG S: -1.94
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5