N-methyl-5-{[methyl({3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl})amino]methyl}pyrimidin-2-amine

• ChemBase编号: 712264
• 分子式: C13H15N7O
• 平均质量: 285.3045
• 单一同位素质量: 285.13380814
• SMILES: c12c(N(Cc3cnc(nc3)NC)C)ncnc1onc2C
• Canonical SMILES: CNc1ncc(cn1)CN(c1ncnc2c1c(C)no2)C
• InChI: InChI=1S/C13H15N7O/c1-8-10-11(17-7-18-12(10)21-19-8)20(3)6-9-4-15-13(14-2)16-5-9/h4-5,7H,6H2,1-3H3,(H,14,15,16)
• InChIKey: OZQXPBVYLTUKER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[methyl({3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl})amino]methyl}pyrimidin-2-amine
• IUPAC传统名: N-methyl-5-{[methyl({3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl})amino]methyl}pyrimidin-2-amine
• 别名: N,3-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.555817
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.58169776
• LogD (pH = 7.4): 0.58695203
• Log P: 0.58701926
• 摩尔折射率: 81.1949 cm^3
• 极化性: 28.792425 Å^3
• 极化表面积: 92.86 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: 1
• Log P: 0.33
• LOG S: -2.34
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 4