3-(6-aminopyrimidin-4-yl)-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase编号: 606664
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1c(c2cc(cc(c2)CCC2NCCCC2)O)ncnc1N
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1ncnc(c1)N
• InChI: InChI=1S/C17H22N4O/c18-17-10-16(20-11-21-17)13-7-12(8-15(22)9-13)4-5-14-3-1-2-6-19-14/h7-11,14,19,22H,1-6H2,(H2,18,20,21)
• InChIKey: IOBWDIHIENKXLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-aminopyrimidin-4-yl)-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-(6-aminopyrimidin-4-yl)-5-[2-(piperidin-2-yl)ethyl]phenol
• 别名: 3-(6-aminopyrimidin-4-yl)-5-(2-piperidin-2-ylethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.57383
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5752716
• LogD (pH = 7.4): 0.0968649
• Log P: 1.9051212
• 摩尔折射率: 88.8975 cm^3
• 极化性: 34.859367 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: 1.86
• LOG S: -1.38
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 4