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

• ChemBase编号: 444582
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(ncc(cn1)CC)NCC1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCC(CC1)CNc1ncc(cn1)CC
• InChI: InChI=1S/C14H24N4O/c1-2-12-9-15-14(16-10-12)17-11-13-3-5-18(6-4-13)7-8-19/h9-10,13,19H,2-8,11H2,1H3,(H,15,16,17)
• InChIKey: FDFBXBMHOVXBMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.531786
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.273279
• LogD (pH = 7.4): -0.7058319
• Log P: 0.9565945
• 摩尔折射率: 79.0657 cm^3
• 极化性: 29.43309 Å^3
• 极化表面积: 61.28 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: 2
• Log P: 1.81
• LOG S: -1.67
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6