4-(4-methylpiperazin-1-yl)-6-{1H-pyrrolo[2,3-b]pyridin-4-yl}quinazoline

• ChemBase编号: 675516
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c12c(N3CCN(CC3)C)ncnc2ccc(c1)c1c2c([nH]cc2)ncc1
• Canonical SMILES: CN1CCN(CC1)c1ncnc2c1cc(cc2)c1ccnc2c1cc[nH]2
• InChI: InChI=1S/C20H20N6/c1-25-8-10-26(11-9-25)20-17-12-14(2-3-18(17)23-13-24-20)15-4-6-21-19-16(15)5-7-22-19/h2-7,12-13H,8-11H2,1H3,(H,21,22)
• InChIKey: YTWYRDMMTMEETM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylpiperazin-1-yl)-6-{1H-pyrrolo[2,3-b]pyridin-4-yl}quinazoline
• IUPAC传统名: 4-(4-methylpiperazin-1-yl)-6-{1H-pyrrolo[2,3-b]pyridin-4-yl}quinazoline
• 别名: 4-(4-methylpiperazin-1-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinazoline

理论计算性质

JChem

• Acid pKa: 15.203533
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.722827
• LogD (pH = 7.4): 2.462925
• Log P: 2.8704605
• 摩尔折射率: 103.6111 cm^3
• 极化性: 41.895134 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.15
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 2