N-[(2-ethoxypyridin-3-yl)methyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 709361
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: c12c(c(nc(n1)C)NCc1c(nccc1)OCC)c(no2)C
• Canonical SMILES: CCOc1ncccc1CNc1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C15H17N5O2/c1-4-21-14-11(6-5-7-16-14)8-17-13-12-9(2)20-22-15(12)19-10(3)18-13/h5-7H,4,8H2,1-3H3,(H,17,18,19)
• InChIKey: JFODDXCYIGCLSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxypyridin-3-yl)methyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(2-ethoxypyridin-3-yl)methyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N-[(2-ethoxypyridin-3-yl)methyl]-3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.208546
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1222146
• LogD (pH = 7.4): 2.1229825
• Log P: 2.1229923
• 摩尔折射率: 84.1488 cm^3
• 极化性: 30.967936 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: 1.64
• LOG S: -3.64
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 5