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

• ChemBase编号: 676532
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: c12c(nc(nc1N(Cc1ccncc1)CC)C)oc(n2)C
• Canonical SMILES: CCN(c1nc(C)nc2c1nc(o2)C)Cc1ccncc1
• InChI: InChI=1S/C15H17N5O/c1-4-20(9-12-5-7-16-8-6-12)14-13-15(18-10(2)17-14)21-11(3)19-13/h5-8H,4,9H2,1-3H3
• InChIKey: MEYKCCOGNJUTDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2,5-dimethyl-N-(pyridin-4-ylmethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-ethyl-2,5-dimethyl-N-(pyridin-4-ylmethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-ethyl-2,5-dimethyl-N-(pyridin-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): 2.1592999
• LogD (pH = 7.4): 2.2681835
• Log P: 2.269815
• 摩尔折射率: 80.3515 cm^3
• 极化性: 30.266827 Å^3
• 极化表面积: 67.94 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: 1.9
• LOG S: -1.59
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4