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

• ChemBase编号: 496687
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: n12c(nc(cc1NCCc1c(n(nc1C)CC)C)C)ccn2
• Canonical SMILES: CCn1nc(c(c1C)CCNc1cc(C)nc2n1ncc2)C
• InChI: InChI=1S/C16H22N6/c1-5-21-13(4)14(12(3)20-21)6-8-17-16-10-11(2)19-15-7-9-18-22(15)16/h7,9-10,17H,5-6,8H2,1-4H3
• InChIKey: CQJIPKQEKIHLED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-methylpyrazolo[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): 1.4725572
• LogD (pH = 7.4): 1.475113
• Log P: 1.4751457
• 摩尔折射率: 110.573 cm^3
• 极化性: 32.420143 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: 2.62
• LOG S: -3.61
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5