N-ethyl-2,5-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 386535
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c12c(nc(nc1N(Cc1nc(on1)CC(C)C)CC)C)oc(n2)C
• Canonical SMILES: CCN(c1nc(C)nc2c1nc(o2)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C16H22N6O2/c1-6-22(8-12-20-13(24-21-12)7-9(2)3)15-14-16(18-10(4)17-15)23-11(5)19-14/h9H,6-8H2,1-5H3
• InChIKey: DTBHZPGGFSSCRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2,5-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-ethyl-2,5-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3844864
• LogD (pH = 7.4): 3.384491
• Log P: 3.384491
• 摩尔折射率: 90.8524 cm^3
• 极化性: 33.612865 Å^3
• 极化表面积: 93.97 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: 7
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.72
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 6