3,6-dimethyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 621951
• 分子式: C14H13F3N6O
• 平均质量: 338.2878296
• 单一同位素质量: 338.11029373
• SMILES: c12c(c(nc(n1)C)NCc1nc(C(F)(F)F)cc(n1)C)c(no2)C
• Canonical SMILES: Cc1nc(CNc2nc(C)nc3c2c(C)no3)nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H13F3N6O/c1-6-4-9(14(15,16)17)22-10(19-6)5-18-12-11-7(2)23-24-13(11)21-8(3)20-12/h4H,5H2,1-3H3,(H,18,20,21)
• InChIKey: UAUOOZGGDWIFKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3,6-dimethyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3,6-dimethyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.717643
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5875516
• LogD (pH = 7.4): 2.5876994
• Log P: 2.5877013
• 摩尔折射率: 81.1486 cm^3
• 极化性: 28.74697 Å^3
• 极化表面积: 89.62 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: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.6
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 4