N-(2-methoxyethyl)-2,5-dimethyl-N-[(2-methylphenyl)methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 749989
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c12c(nc(nc1N(Cc1c(C)cccc1)CCOC)C)oc(n2)C
• Canonical SMILES: COCCN(c1nc(C)nc2c1nc(o2)C)Cc1ccccc1C
• InChI: InChI=1S/C18H22N4O2/c1-12-7-5-6-8-15(12)11-22(9-10-23-4)17-16-18(20-13(2)19-17)24-14(3)21-16/h5-8H,9-11H2,1-4H3
• InChIKey: XAJJAAUYYPHFIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2,5-dimethyl-N-[(2-methylphenyl)methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-(2-methoxyethyl)-2,5-dimethyl-N-[(2-methylphenyl)methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-(2-methoxyethyl)-2,5-dimethyl-N-(2-methylbenzyl)[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): 3.5345345
• LogD (pH = 7.4): 3.534539
• Log P: 3.534539
• 摩尔折射率: 93.8445 cm^3
• 极化性: 35.462505 Å^3
• 极化表面积: 64.28 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: 3.15
• LOG S: -4.27
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6