N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 332903
• 分子式: C11H11F3N6
• 平均质量: 284.2404496
• 单一同位素质量: 284.09972904
• SMILES: n12c(nnc1CCC2)CNc1nc(C(F)(F)F)ccn1
• Canonical SMILES: FC(c1ccnc(n1)NCc1nnc2n1CCC2)(F)F
• InChI: InChI=1S/C11H11F3N6/c12-11(13,14)7-3-4-15-10(17-7)16-6-9-19-18-8-2-1-5-20(8)9/h3-4H,1-2,5-6H2,(H,15,16,17)
• InChIKey: JSEVIHNYJLLLIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.140644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7564286
• LogD (pH = 7.4): 0.7574463
• Log P: 0.75746006
• 摩尔折射率: 67.8071 cm^3
• 极化性: 23.048424 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 0.23
• LOG S: -2.57
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4