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

• ChemBase编号: 364310
• 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)N1CCC(CC1)(CCc1ccccc1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1ncnc2c1cc[nH]2)CCc1ccccc1
• InChI: InChI=1S/C20H24N4O/c25-14-20(8-6-16-4-2-1-3-5-16)9-12-24(13-10-20)19-17-7-11-21-18(17)22-15-23-19/h1-5,7,11,15,25H,6,8-10,12-14H2,(H,21,22,23)
• InChIKey: DEMYDWOPRXDMFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 38.369102 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
• Acid pKa: 13.550644
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8967857
• LogD (pH = 7.4): 3.2027812
• Log P: 3.3980634
• 摩尔折射率: 100.7409 cm^3

Provided by Chembridge

• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.22