4-(4-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}piperazin-1-yl)-6-ethylpyrimidine

• ChemBase编号: 781870
• 分子式: C17H19ClN6
• 平均质量: 342.82596
• 单一同位素质量: 342.13597232
• SMILES: n1c(cc(c2c1[nH]cc2)Cl)N1CCN(c2cc(ncn2)CC)CC1
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)c1cc(Cl)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H19ClN6/c1-2-12-9-15(21-11-20-12)23-5-7-24(8-6-23)16-10-14(18)13-3-4-19-17(13)22-16/h3-4,9-11H,2,5-8H2,1H3,(H,19,22)
• InChIKey: HWZGHJIIGTXJGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}piperazin-1-yl)-6-ethylpyrimidine
• IUPAC传统名: 4-(4-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}piperazin-1-yl)-6-ethylpyrimidine
• 别名: 4-chloro-6-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine

理论计算性质

JChem

• 极化性: 36.177452 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.4098625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2670808
• LogD (pH = 7.4): 3.7586787
• Log P: 3.7694364
• 摩尔折射率: 97.2319 cm^3

Provided by Chembridge

• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.98