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

• ChemBase编号: 836506
• 分子式: C15H19N7O2
• 平均质量: 329.35706
• 单一同位素质量: 329.16002288
• SMILES: n12c(nc(cc1NCc1nc(no1)C(=O)NC)C(C)C)cc(n2)C
• Canonical SMILES: CNC(=O)c1noc(n1)CNc1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C15H19N7O2/c1-8(2)10-6-11(22-12(18-10)5-9(3)20-22)17-7-13-19-14(21-24-13)15(23)16-4/h5-6,8,17H,7H2,1-4H3,(H,16,23)
• InChIKey: UJGZDEJHKOXKQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-({[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-[({5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}-N-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): 1.2873508
• LogD (pH = 7.4): 1.2877139
• Log P: 1.2877209
• 摩尔折射率: 99.7968 cm^3
• 极化性: 32.069214 Å^3
• 极化表面积: 110.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.59
• 极化表面积: 110.24 Å^2
• 可自由旋转的化学键: 5