1-(3-chlorophenyl)-3-{5-[2-({thieno[3,2-d]pyrimidin-4-yl}amino)ethyl]-1,3-thiazol-2-yl}urea

• ChemBase编号: 5012
• 分子式: C18H15ClN6OS2
• 平均质量: 430.9343
• 单一同位素质量: 430.04372881
• SMILES: c1ccc(cc1NC(=O)Nc1ncc(CCNc2c3c(ccs3)ncn2)s1)Cl
• Canonical SMILES: O=C(Nc1ncc(s1)CCNc1ncnc2c1scc2)Nc1cccc(c1)Cl
• InChI: InChI=1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26)
• InChIKey: FAYAUAZLLLJJGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-3-{5-[2-({thieno[3,2-d]pyrimidin-4-yl}amino)ethyl]-1,3-thiazol-2-yl}urea
• IUPAC传统名: 1-(3-chlorophenyl)-3-[5-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)-1,3-thiazol-2-yl]urea
• 别名: 1-(3-chlorophenyl)-3-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}urea

登记号

• PubChem SID: 160968444; 99443832
• PubChem CID: 24995524

理论计算性质

JChem

• Acid pKa: 10.162864
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.6071897
• LogD (pH = 7.4): 4.616081
• Log P: 4.6169167
• 摩尔折射率: 114.9411 cm^3
• 极化性: 42.515167 Å^3
• 极化表面积: 91.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.75
• LOG S: -4.65
• 溶解度: 9.71e-03 g/l

详细说明

DrugBank - DB07361

Drug information: experimental