(1-{2-[(5-ethylpyrimidin-2-yl)amino]ethyl}piperidin-3-yl)methanol

• ChemBase编号: 361088
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(ncc(cn1)CC)NCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCNc1ncc(cn1)CC
• InChI: InChI=1S/C14H24N4O/c1-2-12-8-16-14(17-9-12)15-5-7-18-6-3-4-13(10-18)11-19/h8-9,13,19H,2-7,10-11H2,1H3,(H,15,16,17)
• InChIKey: LQACNSLGVALLHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.29967
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7744706
• LogD (pH = 7.4): -0.007127533
• Log P: 0.99815124
• 摩尔折射率: 78.9669 cm^3
• 极化性: 29.43307 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: 1.41
• LOG S: -1.32
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6