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

• ChemBase编号: 655395
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: c12c(nc(nc1N(CCN(C)C)CC)C)oc(n2)C
• Canonical SMILES: CCN(c1nc(C)nc2c1nc(o2)C)CCN(C)C
• InChI: InChI=1S/C13H21N5O/c1-6-18(8-7-17(4)5)12-11-13(15-9(2)14-12)19-10(3)16-11/h6-8H2,1-5H3
• InChIKey: ZYGNUVBSYROVLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-ethyl-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-ethyl-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-(2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-N-ethyl-N',N'-dimethylethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2225163
• LogD (pH = 7.4): 0.5408658
• Log P: 1.7786086
• 摩尔折射率: 75.9149 cm^3
• 极化性: 28.626263 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -1.7
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5