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

• ChemBase编号: 338278
• 分子式: C13H16N6OS
• 平均质量: 304.37074
• 单一同位素质量: 304.11063016
• SMILES: c12c(ncn(c1=O)CCSCc1c(nc[nH]1)C)cn(n2)C
• Canonical SMILES: Cn1cc2c(n1)c(=O)n(cn2)CCSCc1[nH]cnc1C
• InChI: InChI=1S/C13H16N6OS/c1-9-11(15-7-14-9)6-21-4-3-19-8-16-10-5-18(2)17-12(10)13(19)20/h5,7-8H,3-4,6H2,1-2H3,(H,14,15)
• InChIKey: OPOWTNZFMKFHKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)pyrazolo[4,3-d]pyrimidin-7-one
• 别名: 2-methyl-6-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

理论计算性质

JChem

• Acid pKa: 14.155436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8265891
• LogD (pH = 7.4): -0.09720452
• Log P: -0.04781366
• 摩尔折射率: 95.693 cm^3
• 极化性: 30.379221 Å^3
• 极化表面积: 79.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.0
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 5