4-({6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3-(hydroxymethyl)-5-methylbenzonitrile

• ChemBase编号: 174743
• 分子式: C20H15BrN6O2
• 平均质量: 451.2761
• 单一同位素质量: 450.04398575
• SMILES: n1c(c(c(nc1Nc1ccc(cc1)C#N)Oc1c(cc(cc1CO)C#N)C)Br)N
• Canonical SMILES: N#Cc1ccc(cc1)Nc1nc(N)c(c(n1)Oc1c(C)cc(cc1CO)C#N)Br
• InChI: InChI=1S/C20H15BrN6O2/c1-11-6-13(9-23)7-14(10-28)17(11)29-19-16(21)18(24)26-20(27-19)25-15-4-2-12(8-22)3-5-15/h2-7,28H,10H2,1H3,(H3,24,25,26,27)
• InChIKey: PSEOCSSSLMRMFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3-(hydroxymethyl)-5-methylbenzonitrile
• IUPAC传统名: 4-({6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3-(hydroxymethyl)-5-methylbenzonitrile
• 别名: Monohydroxy Etravirine

登记号

• CAS号: 1246815-68-8
• PubChem SID: 164230653
• PubChem CID: 71750800

理论计算性质

• Acid pKa: 12.48675
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 4.238145
• LogD (pH = 7.4): 4.255511
• Log P: 4.25574
• 摩尔折射率: 113.6458 cm^3
• 极化性: 41.462906 Å^3
• 极化表面积: 140.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M547500

A metabolite of Etravirine (E937000).