5-ethyl-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 318345
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC(c1n(ncc1)C)COC)CC
• Canonical SMILES: COCC(c1ccnn1C)Nc1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C17H24N6O/c1-6-13-9-16(23-17(19-13)11(2)12(3)21-23)20-14(10-24-5)15-7-8-18-22(15)4/h7-9,14,20H,6,10H2,1-5H3
• InChIKey: JYLZFNVFUPXKJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2,3-dimethylpyrazolo[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): 1.776447
• LogD (pH = 7.4): 1.7768599
• Log P: 1.7768652
• 摩尔折射率: 116.179 cm^3
• 极化性: 35.036346 Å^3
• 极化表面积: 69.27 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.12
• 极化表面积: 69.27 Å^2
• 可自由旋转的化学键: 6