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

• ChemBase编号: 317202
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: c12c(ncn(c1=O)Cc1c(n3c(ncc3)C)cccc1)cn(n2)C
• Canonical SMILES: Cn1cc2c(n1)c(=O)n(cn2)Cc1ccccc1n1ccnc1C
• InChI: InChI=1S/C17H16N6O/c1-12-18-7-8-23(12)15-6-4-3-5-13(15)9-22-11-19-14-10-21(2)20-16(14)17(22)24/h3-8,10-11H,9H2,1-2H3
• InChIKey: BIUTWEDTQFEWMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-{[2-(2-methylimidazol-1-yl)phenyl]methyl}pyrazolo[4,3-d]pyrimidin-7-one
• 别名: 2-methyl-6-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-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): 0.42122
• LogD (pH = 7.4): 1.2392343
• Log P: 1.3728306
• 摩尔折射率: 113.3292 cm^3
• 极化性: 33.84961 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.23
• LOG S: -3.04
• 极化表面积: 70.53 Å^2
• 可自由旋转的化学键: 3