N-methyl-5-[({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 847777
• 分子式: C12H13N7O2
• 平均质量: 287.27732
• 单一同位素质量: 287.11307269
• SMILES: n12c(nc(cc1NCc1nc(no1)C(=O)NC)C)ccn2
• Canonical SMILES: CNC(=O)c1noc(n1)CNc1cc(C)nc2n1ncc2
• InChI: InChI=1S/C12H13N7O2/c1-7-5-9(19-8(16-7)3-4-15-19)14-6-10-17-11(18-21-10)12(20)13-2/h3-5,14H,6H2,1-2H3,(H,13,20)
• InChIKey: HWHPXAKGDZHSFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: N-methyl-5-[({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,2,4-oxadiazole-3-carboxamide
• 别名: N-methyl-5-{[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.635853
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.09868774
• LogD (pH = 7.4): -0.09864132
• Log P: -0.0986384
• 摩尔折射率: 86.0039 cm^3
• 极化性: 26.676203 Å^3
• 极化表面积: 110.24 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: 2
• Log P: -0.18
• LOG S: -2.45
• 极化表面积: 110.24 Å^2
• 可自由旋转的化学键: 4