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

• ChemBase编号: 664549
• 分子式: C13H16N6O
• 平均质量: 272.30574
• 单一同位素质量: 272.13855916
• SMILES: c12nc(oc1ncnc2N(Cc1c([nH]nc1C)C)C)C
• Canonical SMILES: Cc1nc2c(o1)ncnc2N(Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C13H16N6O/c1-7-10(8(2)18-17-7)5-19(4)12-11-13(15-6-14-12)20-9(3)16-11/h6H,5H2,1-4H3,(H,17,18)
• InChIKey: SVUOUQFIXKSOHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.043184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9459481
• LogD (pH = 7.4): 0.94893366
• Log P: 0.9489718
• 摩尔折射率: 76.564 cm^3
• 极化性: 27.919231 Å^3
• 极化表面积: 83.73 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: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -1.96
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 3