5-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 791484
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1cn(nc1)CC)CC
• Canonical SMILES: CCn1ncc(c1)CNc1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C16H22N6/c1-5-14-7-15(17-8-13-9-18-21(6-2)10-13)22-16(19-14)11(3)12(4)20-22/h7,9-10,17H,5-6,8H2,1-4H3
• InChIKey: SRVKEGAMOSHJBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-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): 2.200485
• LogD (pH = 7.4): 2.2008755
• Log P: 2.2008805
• 摩尔折射率: 110.3364 cm^3
• 极化性: 32.492134 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: 2.6
• LOG S: -3.6
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5