N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N,2,5-trimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 717421
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c12c(nc(nc1N(CCc1nc3c([nH]1)ccc(c3)OC)C)C)oc(n2)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(c1nc(C)nc2c1nc(o2)C)C
• InChI: InChI=1S/C18H20N6O2/c1-10-19-17(16-18(20-10)26-11(2)21-16)24(3)8-7-15-22-13-6-5-12(25-4)9-14(13)23-15/h5-6,9H,7-8H2,1-4H3,(H,22,23)
• InChIKey: IFXSPJBUMMNXJQ-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,2,5-trimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N,2,5-trimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-N,2,5-trimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 12.7613535
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7177749
• LogD (pH = 7.4): 2.5903394
• Log P: 2.6413643
• 摩尔折射率: 97.1599 cm^3
• 极化性: 37.917572 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: 1.46
• LOG S: -5.83
• 极化表面积: 92.96 Å^2
• 可自由旋转的化学键: 5