6-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase编号: 393614
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c12c(ncn(c1=O)CCc1c(n(nc1C)CC)C)cn(n2)C
• Canonical SMILES: CCn1nc(c(c1C)CCn1cnc2c(c1=O)nn(c2)C)C
• InChI: InChI=1S/C15H20N6O/c1-5-21-11(3)12(10(2)17-21)6-7-20-9-16-13-8-19(4)18-14(13)15(20)22/h8-9H,5-7H2,1-4H3
• InChIKey: JGYZTISQMDKGTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 6-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• 别名: 6-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8885269
• LogD (pH = 7.4): 0.8908326
• Log P: 0.89086205
• 摩尔折射率: 109.0883 cm^3
• 极化性: 30.811474 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.03
• LOG S: -2.73
• 极化表面积: 70.53 Å^2
• 可自由旋转的化学键: 4