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

• ChemBase编号: 640698
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n12c(nc(cc1NCc1nc(no1)Cc1ccccc1)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCc1onc(n1)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C20H22N6O/c1-13(2)16-11-18(26-19(22-16)9-14(3)24-26)21-12-20-23-17(25-27-20)10-15-7-5-4-6-8-15/h4-9,11,13,21H,10,12H2,1-3H3
• InChIKey: IFTVIFAJBRPBLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5-isopropyl-2-methylpyrazolo[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): 3.8938234
• LogD (pH = 7.4): 3.894189
• Log P: 3.8941934
• 摩尔折射率: 115.5071 cm^3
• 极化性: 38.630028 Å^3
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.83
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 6