N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 821120
• 分子式: C15H13F3N6S
• 平均质量: 366.3641296
• 单一同位素质量: 366.08745011
• SMILES: n1c(scc1CNc1nc(ccn1)CCC(F)(F)F)c1ncccn1
• Canonical SMILES: FC(CCc1ccnc(n1)NCc1csc(n1)c1ncccn1)(F)F
• InChI: InChI=1S/C15H13F3N6S/c16-15(17,18)4-2-10-3-7-21-14(24-10)22-8-11-9-25-13(23-11)12-19-5-1-6-20-12/h1,3,5-7,9H,2,4,8H2,(H,21,22,24)
• InChIKey: CSBURYDSFMXISK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.051842
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8240595
• LogD (pH = 7.4): 2.8375483
• Log P: 2.8377233
• 摩尔折射率: 108.8044 cm^3
• 极化性: 31.603197 Å^3
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.47
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 6