1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 706282
• 分子式: C14H18N8
• 平均质量: 298.34632
• 单一同位素质量: 298.16544262
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: c1nc(N2CCN(CC2)CCn2cncn2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C14H18N8/c1-2-16-13-12(1)14(18-10-17-13)21-6-3-20(4-7-21)5-8-22-11-15-9-19-22/h1-2,9-11H,3-8H2,(H,16,17,18)
• InChIKey: JVODUDKSSXHWPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 4-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}-7H-pyrrolo[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.561604
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9033793
• LogD (pH = 7.4): 0.2804639
• Log P: 0.60864174
• 摩尔折射率: 96.7201 cm^3
• 极化性: 31.516066 Å^3
• 极化表面积: 78.76 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: 5
• 质子供体: 1
• Log P: -0.16
• LOG S: -1.54
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 4