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

• ChemBase编号: 607116
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCN(CC1)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCN1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H21N5/c1-2-4-15(5-3-1)7-9-22-10-12-23(13-11-22)18-16-6-8-19-17(16)20-14-21-18/h1-6,8,14H,7,9-13H2,(H,19,20,21)
• InChIKey: QIQMABNUFXJSSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5620985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16328606
• LogD (pH = 7.4): 2.2001023
• Log P: 3.0787148
• 摩尔折射率: 93.9212 cm^3
• 极化性: 35.60434 Å^3
• 极化表面积: 48.05 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: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.54
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4