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

• ChemBase编号: 545802
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: n12c(cc(nc1ccn2)C(C)C)N(Cc1nnc(o1)CC)C
• Canonical SMILES: CCc1nnc(o1)CN(c1cc(nc2n1ncc2)C(C)C)C
• InChI: InChI=1S/C15H20N6O/c1-5-13-18-19-14(22-13)9-20(4)15-8-11(10(2)3)17-12-6-7-16-21(12)15/h6-8,10H,5,9H2,1-4H3
• InChIKey: AYKBFBZGHYMOEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-isopropyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-isopropyl-N-methylpyrazolo[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): 1.8278348
• LogD (pH = 7.4): 1.8278791
• Log P: 1.8278797
• 摩尔折射率: 95.1812 cm^3
• 极化性: 30.986404 Å^3
• 极化表面积: 72.35 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: 5
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.14
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 5