5-[({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}(methyl)amino)methyl]-N-methylpyrimidin-2-amine

• ChemBase编号: 367263
• 分子式: C14H17N7O
• 平均质量: 299.33108
• 单一同位素质量: 299.1494582
• SMILES: c12c(nc(nc1N(Cc1cnc(nc1)NC)C)C)oc(n2)C
• Canonical SMILES: CNc1ncc(cn1)CN(c1nc(C)nc2c1nc(o2)C)C
• InChI: InChI=1S/C14H17N7O/c1-8-18-12(11-13(19-8)22-9(2)20-11)21(4)7-10-5-16-14(15-3)17-6-10/h5-6H,7H2,1-4H3,(H,15,16,17)
• InChIKey: HBGVWLBDVRBTDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}(methyl)amino)methyl]-N-methylpyrimidin-2-amine
• IUPAC传统名: 5-[({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}(methyl)amino)methyl]-N-methylpyrimidin-2-amine
• 别名: N,2,5-trimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}[1,3]oxazolo[5,4-d]pyrimidin-7-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): 1.3621874
• LogD (pH = 7.4): 1.363821
• Log P: 1.3638419
• 摩尔折射率: 84.5639 cm^3
• 极化性: 30.54715 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: -0.38
• LOG S: -2.91
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 4