2,5-dimethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 633821
• 分子式: C12H14N6O
• 平均质量: 258.27916
• 单一同位素质量: 258.1229091
• SMILES: n12c(nc(cc1NCc1nnc(o1)C)C)cc(n2)C
• Canonical SMILES: Cc1nnc(o1)CNc1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C12H14N6O/c1-7-4-10(13-6-12-16-15-9(3)19-12)18-11(14-7)5-8(2)17-18/h4-5,13H,6H2,1-3H3
• InChIKey: LIFIOMGGBXZSAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,5-dimethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,5-dimethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.62045753
• LogD (pH = 7.4): -0.6200787
• Log P: -0.62007385
• 摩尔折射率: 81.7096 cm^3
• 极化性: 25.416885 Å^3
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -1.8
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 3