N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 602697
• 分子式: C12H13F3N6
• 平均质量: 298.2670296
• 单一同位素质量: 298.11537911
• SMILES: n12nc(cc1CNCC2)CNc1nc(C(F)(F)F)ccn1
• Canonical SMILES: FC(c1ccnc(n1)NCc1nn2c(c1)CNCC2)(F)F
• InChI: InChI=1S/C12H13F3N6/c13-12(14,15)10-1-2-17-11(19-10)18-6-8-5-9-7-16-3-4-21(9)20-8/h1-2,5,16H,3-4,6-7H2,(H,17,18,19)
• InChIKey: OGNYTLUUIDZNDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.647927
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0899774
• LogD (pH = 7.4): 0.5790165
• Log P: 1.0056285
• 摩尔折射率: 82.6141 cm^3
• 极化性: 25.40488 Å^3
• 极化表面积: 67.66 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: 2
• Log P: -0.34
• LOG S: -1.39
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4