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

• ChemBase编号: 167787
• 分子式: C20H15BrN6O3
• 平均质量: 467.2755
• 单一同位素质量: 466.03890037
• SMILES: n1c(c(c(nc1Nc1ccc(cc1)C#N)Oc1c(cc(cc1CO)C#N)CO)Br)N
• Canonical SMILES: N#Cc1ccc(cc1)Nc1nc(N)c(c(n1)Oc1c(CO)cc(cc1CO)C#N)Br
• InChI: InChI=1S/C20H15BrN6O3/c21-16-18(24)26-20(25-15-3-1-11(7-22)2-4-15)27-19(16)30-17-13(9-28)5-12(8-23)6-14(17)10-29/h1-6,28-29H,9-10H2,(H3,24,25,26,27)
• InChIKey: NMILEPRAYYVRFB-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)-3,5-bis(hydroxymethyl)benzonitrile
• IUPAC传统名: 4-({6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-bis(hydroxymethyl)benzonitrile
• 别名: 4-[[6-Amino-5-bromo-2-[(4-cyanophenyl)amino]-4-pyrimidinyl]oxy]-3,5-bis(hydroxymethyl)benzonitrile; Dihydroxy Etravirine

登记号

• CAS号: 1246818-67-6
• PubChem SID: 162261920
• PubChem CID: 71316232

理论计算性质

• Acid pKa: 12.480397
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 2.9577532
• LogD (pH = 7.4): 2.9747443
• Log P: 2.974969
• 摩尔折射率: 115.4205 cm^3
• 极化性: 42.208572 Å^3
• 极化表面积: 161.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D452330

A metabolite of Etravirine (E937000).