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

• ChemBase编号: 518523
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: c12c(nc(nc1NC(Cc1[nH]nc(c1)C)C)C)oc(n2)C
• Canonical SMILES: CC(Nc1nc(C)nc2c1nc(o2)C)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C14H18N6O/c1-7(5-11-6-8(2)19-20-11)15-13-12-14(17-9(3)16-13)21-10(4)18-12/h6-7H,5H2,1-4H3,(H,19,20)(H,15,16,17)
• InChIKey: KKFBGFSNJKJAKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.127713
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.371848
• LogD (pH = 7.4): 1.3750112
• Log P: 1.3750517
• 摩尔折射率: 80.9656 cm^3
• 极化性: 29.679836 Å^3
• 极化表面积: 92.52 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: 5
• 质子供体: 2
• Log P: 1.59
• LOG S: -2.65
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 4