N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 393551
• 分子式: C14H18N6O2
• 平均质量: 302.33172
• 单一同位素质量: 302.14912385
• SMILES: c12c(nc(nc1NC(c1n(ncc1)C)COC)C)oc(n2)C
• Canonical SMILES: COCC(c1ccnn1C)Nc1nc(C)nc2c1nc(o2)C
• InChI: InChI=1S/C14H18N6O2/c1-8-16-13(12-14(17-8)22-9(2)18-12)19-10(7-21-4)11-5-6-15-20(11)3/h5-6,10H,7H2,1-4H3,(H,16,17,19)
• InChIKey: IFDXFEPXVOYTTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 13.468939
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6678985
• LogD (pH = 7.4): 0.6680037
• Log P: 0.66800535
• 摩尔折射率: 93.0196 cm^3
• 极化性: 30.476044 Å^3
• 极化表面积: 90.89 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: 6
• 质子供体: 1
• Log P: 0.28
• LOG S: -2.95
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 5