N-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 398364
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c12nc(oc1ncnc2NC(c1cc(c(cc1)OCC)OCC)C)C
• Canonical SMILES: CCOc1cc(ccc1OCC)C(Nc1ncnc2c1nc(o2)C)C
• InChI: InChI=1S/C18H22N4O3/c1-5-23-14-8-7-13(9-15(14)24-6-2)11(3)21-17-16-18(20-10-19-17)25-12(4)22-16/h7-11H,5-6H2,1-4H3,(H,19,20,21)
• InChIKey: VVWNSNPDPWLSDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 14.779896
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4931936
• LogD (pH = 7.4): 2.4934359
• Log P: 2.493439
• 摩尔折射率: 95.743 cm^3
• 极化性: 36.289024 Å^3
• 极化表面积: 82.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.28
• 极化表面积: 82.3 Å^2
• 可自由旋转的化学键: 7