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

• ChemBase编号: 644035
• 分子式: C11H12N6O
• 平均质量: 244.25258
• 单一同位素质量: 244.10725903
• SMILES: c12c(ncn(c1=O)CCc1nc[nH]c1)cn(n2)C
• Canonical SMILES: Cn1cc2c(n1)c(=O)n(cn2)CCc1c[nH]cn1
• InChI: InChI=1S/C11H12N6O/c1-16-5-9-10(15-16)11(18)17(7-14-9)3-2-8-4-12-6-13-8/h4-7H,2-3H2,1H3,(H,12,13)
• InChIKey: PXGSDJRCHPVOJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1022784
• LogD (pH = 7.4): -0.3653565
• Log P: -0.31338403
• 摩尔折射率: 78.0721 cm^3
• 极化性: 23.726107 Å^3
• 极化表面积: 79.17 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: 1
• Log P: -1.75
• LOG S: -0.8
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 3