4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 482709
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: n1c(noc1C1CCN(c2c3c(ncn2)[nH]cc3)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)C1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C19H18N6O/c1-2-4-13(5-3-1)16-23-19(26-24-16)14-7-10-25(11-8-14)18-15-6-9-20-17(15)21-12-22-18/h1-6,9,12,14H,7-8,10-11H2,(H,20,21,22)
• InChIKey: BTNPKJDJHYNABA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• 别名: 4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]-7H-pyrrolo[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.562928
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.329006
• LogD (pH = 7.4): 3.6673162
• Log P: 3.8631759
• 摩尔折射率: 110.7676 cm^3
• 极化性: 37.59838 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.4
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 3