N-[(4-methoxypyridin-2-yl)methyl]-N,2,5-trimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 448706
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: c12c(nc(nc1N(Cc1nccc(c1)OC)C)C)oc(n2)C
• Canonical SMILES: COc1ccnc(c1)CN(c1nc(C)nc2c1nc(o2)C)C
• InChI: InChI=1S/C15H17N5O2/c1-9-17-14(13-15(18-9)22-10(2)19-13)20(3)8-11-7-12(21-4)5-6-16-11/h5-7H,8H2,1-4H3
• InChIKey: LKNYRJPHSSCMMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.571499
• LogD (pH = 7.4): 1.8771725
• Log P: 1.8830572
• 摩尔折射率: 81.5439 cm^3
• 极化性: 30.960142 Å^3
• 极化表面积: 77.17 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: 6
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.91
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 4