4-(thiophen-2-ylsulfanyl)-6-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-amine

• ChemBase编号: 423907
• 分子式: C13H13F3N4OS2
• 平均质量: 362.3937296
• 单一同位素质量: 362.04828772
• SMILES: n1c(N2CC(C(F)(F)F)OCC2)cc(nc1N)Sc1sccc1
• Canonical SMILES: Nc1nc(cc(n1)Sc1cccs1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C13H13F3N4OS2/c14-13(15,16)8-7-20(3-4-21-8)9-6-10(19-12(17)18-9)23-11-2-1-5-22-11/h1-2,5-6,8H,3-4,7H2,(H2,17,18,19)
• InChIKey: RBAOAQAHWHUXPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(thiophen-2-ylsulfanyl)-6-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-amine
• IUPAC传统名: 4-(thiophen-2-ylsulfanyl)-6-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-amine
• 别名: 4-(2-thienylthio)-6-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.467007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3051739
• LogD (pH = 7.4): 4.0964365
• Log P: 4.1281047
• 摩尔折射率: 85.5689 cm^3
• 极化性: 30.77654 Å^3
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.78
• LOG S: -5.07
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 4