1-[2-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)ethyl]-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 354800
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: c12c(nc(nc2NCCn2c(=O)nc(cc2C)C)C)oc(n1)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNc1nc(C)nc2c1nc(o2)C
• InChI: InChI=1S/C15H18N6O2/c1-8-7-9(2)21(15(22)17-8)6-5-16-13-12-14(19-10(3)18-13)23-11(4)20-12/h7H,5-6H2,1-4H3,(H,16,18,19)
• InChIKey: IDWNRLLVJNPAPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)ethyl]-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-[2-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)ethyl]-4,6-dimethylpyrimidin-2-one
• 别名: 1-{2-[(2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)amino]ethyl}-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.095531
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.96190935
• LogD (pH = 7.4): 0.96191716
• Log P: 0.9619173
• 摩尔折射率: 87.2145 cm^3
• 极化性: 31.792727 Å^3
• 极化表面积: 96.51 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: -0.43
• LOG S: -3.47
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 4