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

• ChemBase编号: 621780
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: n12c(nc(cc1N(Cc1nc(on1)C)C)C(C)C)cc(n2)C
• Canonical SMILES: Cc1onc(n1)CN(c1cc(nc2n1nc(c2)C)C(C)C)C
• InChI: InChI=1S/C15H20N6O/c1-9(2)12-7-15(21-14(17-12)6-10(3)18-21)20(5)8-13-16-11(4)22-19-13/h6-7,9H,8H2,1-5H3
• InChIKey: DMBSULPJNJSDIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-N,2-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-N,2-dimethyl-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): 2.7335026
• LogD (pH = 7.4): 2.733863
• Log P: 2.7338676
• 摩尔折射率: 95.02 cm^3
• 极化性: 30.909266 Å^3
• 极化表面积: 72.35 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: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.08
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 4