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

• ChemBase编号: 628793
• 分子式: C13H16N6O
• 平均质量: 272.30574
• 单一同位素质量: 272.13855916
• SMILES: c12c(ncnc1onc2C)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(c1ncnc2c1c(C)no2)C
• InChI: InChI=1S/C13H16N6O/c1-9-11-12(14-8-15-13(11)20-17-9)18(2)5-4-10-6-16-19(3)7-10/h6-8H,4-5H2,1-3H3
• InChIKey: HODYITZVMUPFRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0714637
• LogD (pH = 7.4): 1.0754359
• Log P: 1.0754868
• 摩尔折射率: 88.0492 cm^3
• 极化性: 27.924591 Å^3
• 极化表面积: 72.87 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: 0
• Log P: 0.48
• LOG S: -3.08
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4