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

• ChemBase编号: 788190
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c12c(nc(nc1N(CC1CCOCC1)CC)C)oc(n2)C
• Canonical SMILES: CCN(c1nc(C)nc2c1nc(o2)C)CC1CCOCC1
• InChI: InChI=1S/C15H22N4O2/c1-4-19(9-12-5-7-20-8-6-12)14-13-15(17-10(2)16-14)21-11(3)18-13/h12H,4-9H2,1-3H3
• InChIKey: ANUYIXCKGXFYQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2,5-dimethyl-N-(oxan-4-ylmethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-ethyl-2,5-dimethyl-N-(oxan-4-ylmethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-ethyl-2,5-dimethyl-N-(tetrahydro-2H-pyran-4-ylmethyl)[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): 2.12025
• LogD (pH = 7.4): 2.1202552
• Log P: 2.1202555
• 摩尔折射率: 81.1893 cm^3
• 极化性: 30.75926 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.92
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4