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

• ChemBase编号: 4529
• 分子式: C21H16BrN5O2
• 平均质量: 450.28804
• 单一同位素质量: 449.04873678
• SMILES: c1(Oc2nc(Nc3ccc(cc3)C#N)nc(CO)c2Br)c(C)cc(cc1C)C#N
• Canonical SMILES: N#Cc1ccc(cc1)Nc1nc(CO)c(c(n1)Oc1c(C)cc(cc1C)C#N)Br
• InChI: InChI=1S/C21H16BrN5O2/c1-12-7-15(10-24)8-13(2)19(12)29-20-18(22)17(11-28)26-21(27-20)25-16-5-3-14(9-23)4-6-16/h3-8,28H,11H2,1-2H3,(H,25,26,27)
• InChIKey: LSIZSSASMKSUIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-bromo-2-[(4-cyanophenyl)amino]-6-(hydroxymethyl)pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile
• IUPAC传统名: 4-({5-bromo-2-[(4-cyanophenyl)amino]-6-(hydroxymethyl)pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile
• 别名: (6-[4-(AMINOMETHYL)-2,6-DIMETHYLPHENOXY]-2-{[4-(AMINOMETHYL)PHENYL]AMINO}-5-BROMOPYRIMIDIN-4-YL)METHANOL

登记号

• PubChem SID: 160967961; 99443345
• PubChem CID: 505461

理论计算性质

JChem

• Acid pKa: 12.14859
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 5.0850306
• LogD (pH = 7.4): 5.0850935
• Log P: 5.085102
• 摩尔折射率: 113.1509 cm^3
• 极化性: 42.052963 Å^3
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 3.52
• LOG S: -4.29
• 溶解度: 2.32e-02 g/l

详细说明

DrugBank - DB06874

Drug information: experimental