2,5-dimethyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 457032
• 分子式: C13H16N6OS
• 平均质量: 304.37074
• 单一同位素质量: 304.11063016
• SMILES: c12c(nc(nc2NCCSc2n(ccn2)C)C)oc(n1)C
• Canonical SMILES: Cc1nc(NCCSc2nccn2C)c2c(n1)oc(n2)C
• InChI: InChI=1S/C13H16N6OS/c1-8-16-11(10-12(17-8)20-9(2)18-10)14-5-7-21-13-15-4-6-19(13)3/h4,6H,5,7H2,1-3H3,(H,14,16,17)
• InChIKey: UITVSDWWDMQHLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: 2,5-dimethyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: 2,5-dimethyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 16.324749
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5592402
• LogD (pH = 7.4): 1.7383442
• Log P: 1.7412885
• 摩尔折射率: 83.2883 cm^3
• 极化性: 30.998707 Å^3
• 极化表面积: 81.66 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: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -3.82
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5