2-methyl-6-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase编号: 727178
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: c12c(ncn(c1=O)Cc1n(cnc1)CC(C)C)cn(n2)C
• Canonical SMILES: CC(Cn1cncc1Cn1cnc2c(c1=O)nn(c2)C)C
• InChI: InChI=1S/C14H18N6O/c1-10(2)5-19-8-15-4-11(19)6-20-9-16-12-7-18(3)17-13(12)14(20)21/h4,7-10H,5-6H2,1-3H3
• InChIKey: HVKDQUFYJHNLCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-{[3-(2-methylpropyl)imidazol-4-yl]methyl}pyrazolo[4,3-d]pyrimidin-7-one
• 别名: 6-[(1-isobutyl-1H-imidazol-5-yl)methyl]-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): 0.28218845
• LogD (pH = 7.4): 0.724035
• Log P: 0.7561117
• 摩尔折射率: 92.4133 cm^3
• 极化性: 29.136822 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: -0.8
• LOG S: -1.92
• 极化表面积: 70.53 Å^2
• 可自由旋转的化学键: 4