5-ethyl-N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 731890
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC(c1onc(c1)CC)C)CC
• Canonical SMILES: CCc1noc(c1)C(Nc1cc(CC)nc2n1nc(c2C)C)C
• InChI: InChI=1S/C17H23N5O/c1-6-13-9-16(22-17(19-13)10(3)11(4)20-22)18-12(5)15-8-14(7-2)21-23-15/h8-9,12,18H,6-7H2,1-5H3
• InChIKey: NUBMDBGRGIIONC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-[1-(3-ethyl-5-isoxazolyl)ethyl]-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9489188
• LogD (pH = 7.4): 2.949236
• Log P: 2.94924
• 摩尔折射率: 101.6411 cm^3
• 极化性: 33.516434 Å^3
• 极化表面积: 68.25 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: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.32
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 5