5-{[4-({6-chlorothieno[2,3-d]pyrimidin-4-yl}amino)piperidin-1-yl]methyl}-2-fluorobenzonitrile

• ChemBase编号: 129159
• 分子式: C19H17ClFN5S
• 平均质量: 401.8881832
• 单一同位素质量: 401.08772247
• SMILES: s1c2ncnc(c2cc1Cl)NC1CCN(CC1)Cc1ccc(F)c(c1)C#N
• Canonical SMILES: N#Cc1cc(ccc1F)CN1CCC(CC1)Nc1ncnc2c1cc(s2)Cl
• InChI: InChI=1S/C19H17ClFN5S/c20-17-8-15-18(23-11-24-19(15)27-17)25-14-3-5-26(6-4-14)10-12-1-2-16(21)13(7-12)9-22/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25)
• InChIKey: IENZFHBNCRQMNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-({6-chlorothieno[2,3-d]pyrimidin-4-yl}amino)piperidin-1-yl]methyl}-2-fluorobenzonitrile
• IUPAC传统名: 5-{[4-({6-chlorothieno[2,3-d]pyrimidin-4-yl}amino)piperidin-1-yl]methyl}-2-fluorobenzonitrile
• 别名: PRX-08066

登记号

• PubChem SID: 162223456
• PubChem CID: 11502243
• Chemspider ID: 9677045
• 维基百科标题: PRX-08066

理论计算性质

• Acid pKa: 18.387896
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9566802
• LogD (pH = 7.4): 3.5653563
• Log P: 3.880576
• 摩尔折射率: 106.4887 cm^3
• 极化性: 40.083935 Å^3
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true