1-[(5-ethylpyridin-2-yl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine

• ChemBase编号: 352108
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCN(Cc2ncc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H22N6/c1-2-14-3-4-15(20-11-14)12-23-7-9-24(10-8-23)18-16-5-6-19-17(16)21-13-22-18/h3-6,11,13H,2,7-10,12H2,1H3,(H,19,21,22)
• InChIKey: WMIATRPFMLLWLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylpyridin-2-yl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-[(5-ethylpyridin-2-yl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine
• 别名: 4-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.561522
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7144684
• LogD (pH = 7.4): 2.520679
• Log P: 2.611843
• 摩尔折射率: 96.1293 cm^3
• 极化性: 36.529793 Å^3
• 极化表面积: 60.94 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -0.62
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4