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

• ChemBase编号: 540451
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: c12nc(oc1ncnc2N(Cc1c2c(nccc2)ccc1)C)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C18H17N5O/c1-3-15-22-16-17(20-11-21-18(16)24-15)23(2)10-12-6-4-8-14-13(12)7-5-9-19-14/h4-9,11H,3,10H2,1-2H3
• InChIKey: PEFGYIWPQPPZKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-methyl-N-(quinolin-5-ylmethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: 2-ethyl-N-methyl-N-(quinolin-5-ylmethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: 2-ethyl-N-methyl-N-(5-quinolinylmethyl)[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): 3.153754
• LogD (pH = 7.4): 3.1718113
• Log P: 3.172047
• 摩尔折射率: 91.6836 cm^3
• 极化性: 36.023518 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: 2.46
• LOG S: -4.74
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4