3-(2-chlorophenyl)-1-(2-{[(2S)-3-hydroxy-3-methylbutan-2-yl]amino}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea

• ChemBase编号: 5723
• 分子式: C23H26ClN5O3
• 平均质量: 455.93724
• 单一同位素质量: 455.1724174
• SMILES: N(C(=O)Nc1c(Cl)cccc1)(c1ccc(cc1)OC)c1ccnc(n1)N[C@@H](C)C(C)(C)O
• Canonical SMILES: COc1ccc(cc1)N(C(=O)Nc1ccccc1Cl)c1ccnc(n1)N[C@H](C(O)(C)C)C
• InChI: InChI=1S/C23H26ClN5O3/c1-15(23(2,3)31)26-21-25-14-13-20(28-21)29(16-9-11-17(32-4)12-10-16)22(30)27-19-8-6-5-7-18(19)24/h5-15,31H,1-4H3,(H,27,30)(H,25,26,28)/t15-/m0/s1
• InChIKey: ZWYFTKPEHRQCCW-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-(2-{[(2S)-3-hydroxy-3-methylbutan-2-yl]amino}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea
• IUPAC传统名: 3-(2-chlorophenyl)-1-(2-{[(2S)-3-hydroxy-3-methylbutan-2-yl]amino}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea
• 别名: 3-(2-CHLOROPHENYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPROPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA

登记号

• PubChem SID: 160969150; 99444566
• PubChem CID: 6540299

理论计算性质

JChem

• Acid pKa: 10.609422
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.332727
• LogD (pH = 7.4): 4.3329287
• Log P: 4.333189
• 摩尔折射率: 127.1 cm^3
• 极化性: 47.26005 Å^3
• 极化表面积: 99.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.78
• LOG S: -4.39
• 溶解度: 1.84e-02 g/l

详细说明

DrugBank - DB08095

Drug information: experimental