4-({6-chloro-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile

• ChemBase编号: 291211
• 分子式: C20H14ClN5O
• 平均质量: 375.81106
• 单一同位素质量: 375.08868777
• SMILES: N#Cc1cc(C)c(Oc2nc(Nc3ccc(C#N)cc3)nc(Cl)c2)c(C)c1
• Canonical SMILES: N#Cc1ccc(cc1)Nc1nc(Cl)cc(n1)Oc1c(C)cc(cc1C)C#N
• InChI: InChI=1S/C20H14ClN5O/c1-12-7-15(11-23)8-13(2)19(12)27-18-9-17(21)25-20(26-18)24-16-5-3-14(10-22)4-6-16/h3-9H,1-2H3,(H,24,25,26)
• InChIKey: CMORVDDKOVDMDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({6-chloro-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile
• IUPAC传统名: 4-({6-chloro-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile
• 别名: 4-((6-Chloro-2-((4-cyanophenyl)amino)pyrimidin-4-yl)oxy)-3,5-dimethylbenzonitrile

登记号

• CAS号: 1070377-34-2
• PubChem SID: 180676742
• PubChem CID: 50914946

理论计算性质

• Acid pKa: 12.088484
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.8264437
• LogD (pH = 7.4): 5.8264403
• Log P: 5.826449
• 摩尔折射率: 105.1005 cm^3
• 极化性: 38.736095 Å^3
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 95+%