2,5-dimethyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 439792
• 分子式: C14H13F3N6O
• 平均质量: 338.2878296
• 单一同位素质量: 338.11029373
• SMILES: c12c(nc(nc2NCc2nc(C(F)(F)F)cc(n2)C)C)oc(n1)C
• Canonical SMILES: Cc1nc(CNc2nc(C)nc3c2nc(o3)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H13F3N6O/c1-6-4-9(14(15,16)17)23-10(19-6)5-18-12-11-13(21-7(2)20-12)24-8(3)22-11/h4H,5H2,1-3H3,(H,18,20,21)
• InChIKey: CQUYXFZWPJMMOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: 2,5-dimethyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: 2,5-dimethyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• LogD (pH = 7.4): 2.5190232
• Log P: 2.5190234
• 摩尔折射率: 79.8932 cm^3
• 极化性: 28.744888 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
• Acid pKa: 13.981294
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.519016

Provided by Chembridge

• Log P: 1.06
• LOG S: -3.6
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1