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

• ChemBase编号: 426111
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: c12c(ncn(c1=O)CCc1nc3c([nH]1)cc(cc3)OC)cn(n2)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCn1cnc2c(c1=O)nn(c2)C
• InChI: InChI=1S/C16H16N6O2/c1-21-8-13-15(20-21)16(23)22(9-17-13)6-5-14-18-11-4-3-10(24-2)7-12(11)19-14/h3-4,7-9H,5-6H2,1-2H3,(H,18,19)
• InChIKey: QUDRYGUAKXJSKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.744133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.564532
• LogD (pH = 7.4): 0.91796446
• Log P: 0.9253675
• 摩尔折射率: 100.3402 cm^3
• 极化性: 33.68424 Å^3
• 极化表面积: 88.4 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: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.94
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 4