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

• ChemBase编号: 510634
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c12nc(oc1ncnc2N(Cc1cnccc1)CCc1ccccc1)C
• Canonical SMILES: Cc1oc2c(n1)c(ncn2)N(Cc1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C20H19N5O/c1-15-24-18-19(22-14-23-20(18)26-15)25(13-17-8-5-10-21-12-17)11-9-16-6-3-2-4-7-16/h2-8,10,12,14H,9,11,13H2,1H3
• InChIKey: BOVINDWFDYXUIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: 2-methyl-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: 2-methyl-N-(2-phenylethyl)-N-(pyridin-3-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): 3.0368097
• LogD (pH = 7.4): 3.1083055
• Log P: 3.1093183
• 摩尔折射率: 100.3461 cm^3
• 极化性: 38.019703 Å^3
• 极化表面积: 67.94 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: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -2.96
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6