2-{4-[(6-ethylpyrimidin-4-yl)amino]piperidin-1-yl}ethan-1-ol

• ChemBase编号: 848056
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c1(ncnc(c1)CC)NC1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCC(CC1)Nc1ncnc(c1)CC
• InChI: InChI=1S/C13H22N4O/c1-2-11-9-13(15-10-14-11)16-12-3-5-17(6-4-12)7-8-18/h9-10,12,18H,2-8H2,1H3,(H,14,15,16)
• InChIKey: GQYWWEUASUDUSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-ethylpyrimidin-4-yl)amino]piperidin-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(6-ethylpyrimidin-4-yl)amino]piperidin-1-yl}ethanol
• 别名: 2-{4-[(6-ethylpyrimidin-4-yl)amino]piperidin-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.593246
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9878561
• LogD (pH = 7.4): -0.7790321
• Log P: 0.28558123
• 摩尔折射率: 74.1914 cm^3
• 极化性: 27.5878 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: 1.64
• LOG S: -1.42
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5