1-[(6-ethoxypyridin-3-yl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine

• ChemBase编号: 748529
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCN(Cc2cnc(cc2)OCC)CC1
• Canonical SMILES: CCOc1ccc(cn1)CN1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H22N6O/c1-2-25-16-4-3-14(11-20-16)12-23-7-9-24(10-8-23)18-15-5-6-19-17(15)21-13-22-18/h3-6,11,13H,2,7-10,12H2,1H3,(H,19,21,22)
• InChIKey: XADLHWQMORBTKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-ethoxypyridin-3-yl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-[(6-ethoxypyridin-3-yl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine
• 别名: 4-{4-[(6-ethoxypyridin-3-yl)methyl]piperazin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.561545
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.02026434
• LogD (pH = 7.4): 2.187268
• Log P: 2.3659754
• 摩尔折射率: 98.5346 cm^3
• 极化性: 37.28003 Å^3
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.15
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 5