N,2,5-trimethyl-N-[1-(pyridin-3-yl)ethyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 584787
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: c12c(nc(nc1oc(n2)C)C)N(C(c1cnccc1)C)C
• Canonical SMILES: Cc1nc(N(C(c2cccnc2)C)C)c2c(n1)oc(n2)C
• InChI: InChI=1S/C15H17N5O/c1-9(12-6-5-7-16-8-12)20(4)14-13-15(18-10(2)17-14)21-11(3)19-13/h5-9H,1-4H3
• InChIKey: QSQBTRLGAZWYIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,5-trimethyl-N-[1-(pyridin-3-yl)ethyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N,2,5-trimethyl-N-[1-(pyridin-3-yl)ethyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N,2,5-trimethyl-N-(1-pyridin-3-ylethyl)[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): 2.261074
• LogD (pH = 7.4): 2.3295605
• Log P: 2.3305254
• 摩尔折射率: 80.0217 cm^3
• 极化性: 30.266678 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.68
• LOG S: -1.4
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3