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

• ChemBase编号: 567505
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: c12nc(oc1ncnc2NCC(Oc1cnccc1)C)C
• Canonical SMILES: CC(Oc1cccnc1)CNc1ncnc2c1nc(o2)C
• InChI: InChI=1S/C14H15N5O2/c1-9(20-11-4-3-5-15-7-11)6-16-13-12-14(18-8-17-13)21-10(2)19-12/h3-5,7-9H,6H2,1-2H3,(H,16,17,18)
• InChIKey: JZZZRLFOZADVQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(pyridin-3-yloxy)propyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: 2-methyl-N-[2-(pyridin-3-yloxy)propyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: 2-methyl-N-[2-(pyridin-3-yloxy)propyl][1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 15.21755
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7289844
• LogD (pH = 7.4): 0.7961251
• Log P: 0.79706967
• 摩尔折射率: 77.1021 cm^3
• 极化性: 29.208904 Å^3
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.69
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 5