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

• ChemBase编号: 705812
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c12c(ncnc1onc2C)N(CCc1nc2c([nH]1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(c1ncnc2c1c(C)no2)C
• InChI: InChI=1S/C17H18N6O2/c1-10-15-16(18-9-19-17(15)25-22-10)23(2)7-6-14-20-12-5-4-11(24-3)8-13(12)21-14/h4-5,8-9H,6-7H2,1-3H3,(H,20,21)
• InChIKey: CDEQWWWZQCZHAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.76136
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.88152254
• LogD (pH = 7.4): 1.7468493
• Log P: 1.7977315
• 摩尔折射率: 93.7909 cm^3
• 极化性: 36.15811 Å^3
• 极化表面积: 92.96 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: 2.16
• LOG S: -5.27
• 极化表面积: 92.96 Å^2
• 可自由旋转的化学键: 5