3-(4-aminopyrimidin-2-yl)-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase编号: 707262
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1c(c2cc(cc(c2)CCC2NCCCC2)O)nccc1N
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1nccc(n1)N
• InChI: InChI=1S/C17H22N4O/c18-16-6-8-20-17(21-16)13-9-12(10-15(22)11-13)4-5-14-3-1-2-7-19-14/h6,8-11,14,19,22H,1-5,7H2,(H2,18,20,21)
• InChIKey: PWLOECIQGHVFQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-aminopyrimidin-2-yl)-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-(4-aminopyrimidin-2-yl)-5-[2-(piperidin-2-yl)ethyl]phenol
• 别名: 3-(4-aminopyrimidin-2-yl)-5-(2-piperidin-2-ylethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.403799
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6572452
• LogD (pH = 7.4): 0.3435527
• Log P: 2.0367749
• 摩尔折射率: 99.5444 cm^3
• 极化性: 34.171696 Å^3
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.91
• LOG S: -1.42
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 4