[3-(2-phenylethyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl]methanol

• ChemBase编号: 499566
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ncnc2c1cc[nH]2)CCc1ccccc1
• InChI: InChI=1S/C20H24N4O/c25-14-20(10-7-16-5-2-1-3-6-16)9-4-12-24(13-20)19-17-8-11-21-18(17)22-15-23-19/h1-3,5-6,8,11,15,25H,4,7,9-10,12-14H2,(H,21,22,23)
• InChIKey: DNEPLPJNSFOIGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-phenylethyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl]methanol
• IUPAC传统名: [3-(2-phenylethyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl]methanol
• 别名: [3-(2-phenylethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.549316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0551946
• LogD (pH = 7.4): 3.3600562
• Log P: 3.5539708
• 摩尔折射率: 100.5869 cm^3
• 极化性: 38.36909 Å^3
• 极化表面积: 65.04 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: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.23
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5