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

• ChemBase编号: 546180
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n12c(c(c(n2)C)C)nc(cc1N(Cc1nc(no1)C1CC1)C)CC
• Canonical SMILES: CCc1cc(N(Cc2onc(n2)C2CC2)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H22N6O/c1-5-13-8-15(23-17(18-13)10(2)11(3)20-23)22(4)9-14-19-16(21-24-14)12-6-7-12/h8,12H,5-7,9H2,1-4H3
• InChIKey: QWKAWLCAFQNWTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-ethyl-N,2,3-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-ethyl-N,2,3-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-ethyl-N,2,3-trimethylpyrazolo[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): 3.4118965
• LogD (pH = 7.4): 3.4122062
• Log P: 3.4122102
• 摩尔折射率: 102.8859 cm^3
• 极化性: 33.78031 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: 2.07
• LOG S: -3.35
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 5