N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N,3,6-trimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 535482
• 分子式: C17H17FN6O
• 平均质量: 340.3548832
• 单一同位素质量: 340.14478741
• SMILES: c1(c2c(nc(n1)C)onc2C)N(CCc1nc2c([nH]1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCN(c1nc(C)nc2c1c(C)no2)C
• InChI: InChI=1S/C17H17FN6O/c1-9-15-16(19-10(2)20-17(15)25-23-9)24(3)7-6-14-21-12-5-4-11(18)8-13(12)22-14/h4-5,8H,6-7H2,1-3H3,(H,21,22)
• InChIKey: FSADTDZNKNSZGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N,3,6-trimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N,3,6-trimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-N,3,6-trimethylisoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 12.507291
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4325202
• LogD (pH = 7.4): 3.0340426
• Log P: 3.0530968
• 摩尔折射率: 92.1685 cm^3
• 极化性: 35.072678 Å^3
• 极化表面积: 83.73 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: 1
• Log P: 1.51
• LOG S: -5.85
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 4