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

• ChemBase编号: 710478
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: n12c(cc(nc1ccn2)CC)N(Cc1cn(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1)CN(c1cc(CC)nc2n1ncc2)C
• InChI: InChI=1S/C15H20N6/c1-4-13-8-15(21-14(18-13)6-7-16-21)19(3)10-12-9-17-20(5-2)11-12/h6-9,11H,4-5,10H2,1-3H3
• InChIKey: RZJWEDHMUDUPNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.191233
• LogD (pH = 7.4): 2.191353
• Log P: 2.1913548
• 摩尔折射率: 104.9385 cm^3
• 极化性: 30.811367 Å^3
• 极化表面积: 51.25 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: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.23
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5