N,3-dimethyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 693383
• 分子式: C13H16N6O2
• 平均质量: 288.30514
• 单一同位素质量: 288.13347378
• SMILES: n1c(noc1C(C)C)CN(c1c2c(onc2C)ncn1)C
• Canonical SMILES: CN(c1ncnc2c1c(C)no2)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C13H16N6O2/c1-7(2)12-16-9(18-20-12)5-19(4)11-10-8(3)17-21-13(10)15-6-14-11/h6-7H,5H2,1-4H3
• InChIKey: HASFPTPXNRGNOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,3-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,3-dimethylisoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 0
• Log P: 0.57
• LOG S: -1.79

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3081722
• LogD (pH = 7.4): 2.3116353
• Log P: 2.3116794
• 摩尔折射率: 78.1597 cm^3
• 极化性: 28.201118 Å^3
• 极化表面积: 93.97 Å^2