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

• ChemBase编号: 673313
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: n12c(c(c(n2)C)C)nc(cc1N(Cc1nc(on1)C)C)C
• Canonical SMILES: Cc1onc(n1)CN(c1cc(C)nc2n1nc(c2C)C)C
• InChI: InChI=1S/C14H18N6O/c1-8-6-13(19(5)7-12-16-11(4)21-18-12)20-14(15-8)9(2)10(3)17-20/h6H,7H2,1-5H3
• InChIKey: ICLGTIJVXGBIPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,3,5-tetramethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N,2,3,5-tetramethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N,2,3,5-tetramethyl-N-[(5-methyl-1,2,4-oxadiazol-3-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: 0
• LogD (pH = 5.5): 2.047723
• LogD (pH = 7.4): 2.048039
• Log P: 2.048043
• 摩尔折射率: 90.8598 cm^3
• 极化性: 28.999557 Å^3
• 极化表面积: 72.35 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: 0
• Log P: 1.56
• LOG S: -2.62
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 3