3-{6-[ethyl(methyl)amino]pyrimidin-4-yl}-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase编号: 753448
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(cc(c2cc(cc(c2)CCC2NCCCC2)O)ncn1)N(CC)C
• Canonical SMILES: CCN(c1ncnc(c1)c1cc(CCC2CCCCN2)cc(c1)O)C
• InChI: InChI=1S/C20H28N4O/c1-3-24(2)20-13-19(22-14-23-20)16-10-15(11-18(25)12-16)7-8-17-6-4-5-9-21-17/h10-14,17,21,25H,3-9H2,1-2H3
• InChIKey: DUXMEPSMXOLZDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{6-[ethyl(methyl)amino]pyrimidin-4-yl}-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-{6-[ethyl(methyl)amino]pyrimidin-4-yl}-5-[2-(piperidin-2-yl)ethyl]phenol
• 别名: 3-{6-[ethyl(methyl)amino]pyrimidin-4-yl}-5-(2-piperidin-2-ylethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.573676
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.75181615
• LogD (pH = 7.4): 1.3911824
• Log P: 3.198823
• 摩尔折射率: 103.3743 cm^3
• 极化性: 40.395664 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: 3.5
• LOG S: -3.08
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6