2,5-dimethyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 524114
• 分子式: C12H15N7O
• 平均质量: 273.2938
• 单一同位素质量: 273.13380814
• SMILES: c12c(nc(nc1NC(c1nc([nH]n1)C)C)C)oc(n2)C
• Canonical SMILES: Cc1[nH]nc(n1)C(Nc1nc(C)nc2c1nc(o2)C)C
• InChI: InChI=1S/C12H15N7O/c1-5(10-15-7(3)18-19-10)13-11-9-12(16-6(2)14-11)20-8(4)17-9/h5H,1-4H3,(H,13,14,16)(H,15,18,19)
• InChIKey: AJHRDZXCXYAIGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.027318
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3797834
• LogD (pH = 7.4): 1.3703635
• Log P: 1.3802042
• 摩尔折射率: 74.8318 cm^3
• 极化性: 27.073437 Å^3
• 极化表面积: 105.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.06
• 极化表面积: 105.41 Å^2
• 可自由旋转的化学键: 3