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

• ChemBase编号: 633229
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c12c(nc(nc1N(Cc1c(OCC)cccc1)CC)C)oc(n2)C
• Canonical SMILES: CCOc1ccccc1CN(c1nc(C)nc2c1nc(o2)C)CC
• InChI: InChI=1S/C18H22N4O2/c1-5-22(11-14-9-7-8-10-15(14)23-6-2)17-16-18(20-12(3)19-17)24-13(4)21-16/h7-10H,5-6,11H2,1-4H3
• InChIKey: GJLSNBDWWBOXLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.657277
• LogD (pH = 7.4): 3.6572819
• Log P: 3.6572819
• 摩尔折射率: 93.7202 cm^3
• 极化性: 35.522346 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.85
• LOG S: -4.87
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6