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

• ChemBase编号: 758247
• 分子式: C16H15F3N6
• 平均质量: 348.3257096
• 单一同位素质量: 348.13102917
• SMILES: n1(ncnc1)c1c(CNc2nc(ccn2)CCC(F)(F)F)cccc1
• Canonical SMILES: FC(CCc1ccnc(n1)NCc1ccccc1n1cncn1)(F)F
• InChI: InChI=1S/C16H15F3N6/c17-16(18,19)7-5-13-6-8-21-15(24-13)22-9-12-3-1-2-4-14(12)25-11-20-10-23-25/h1-4,6,8,10-11H,5,7,9H2,(H,21,22,24)
• InChIKey: OSFHVKQFOKXZAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.687639
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7773793
• LogD (pH = 7.4): 2.7915244
• Log P: 2.7917078
• 摩尔折射率: 89.6132 cm^3
• 极化性: 32.001568 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.56
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6