N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 570370
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: n12c(nc(cc1NCC(n1nc(cc1C)C)C)CC)ccn2
• Canonical SMILES: CCc1cc(NCC(n2nc(cc2C)C)C)n2c(n1)ccn2
• InChI: InChI=1S/C16H22N6/c1-5-14-9-16(22-15(19-14)6-7-18-22)17-10-13(4)21-12(3)8-11(2)20-21/h6-9,13,17H,5,10H2,1-4H3
• InChIKey: CWFARFBFTQUZMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-ethylpyrazolo[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): 2.0211985
• LogD (pH = 7.4): 2.0239995
• Log P: 2.0240352
• 摩尔折射率: 109.5915 cm^3
• 极化性: 32.49772 Å^3
• 极化表面积: 60.04 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: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.84
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5