4-(dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine

• ChemBase编号: 2625
• 分子式: C16H13F3N4S
• 平均质量: 350.3614296
• 单一同位素质量: 350.0813021
• SMILES: FC(F)(F)c1ccc(cc1)Nc1nccc(n1)c1sc(nc1C)C
• Canonical SMILES: Cc1nc(c(s1)c1ccnc(n1)Nc1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C16H13F3N4S/c1-9-14(24-10(2)21-9)13-7-8-20-15(23-13)22-12-5-3-11(4-6-12)16(17,18)19/h3-8H,1-2H3,(H,20,22,23)
• InChIKey: MEZFDQUDLQCVNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
• IUPAC传统名: 4-(dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
• 别名: 4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]-(4-Trifluoromethyl-Phenyl)-Amine

登记号

• PubChem SID: 160966074; 46506632
• PubChem CID: 447958

理论计算性质

JChem

• Acid pKa: 13.067006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9886572
• LogD (pH = 7.4): 3.9892962
• Log P: 3.9893053
• 摩尔折射率: 85.9171 cm^3
• 极化性: 32.559685 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.62
• LOG S: -5.19
• 溶解度: 2.24e-03 g/l

详细说明

DrugBank - DB02915

Drug information: experimental