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

• ChemBase编号: 363522
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: c12c(nc(nc1NC(c1n(ncc1)C)CC)C)oc(n2)C
• Canonical SMILES: CCC(c1ccnn1C)Nc1nc(C)nc2c1nc(o2)C
• InChI: InChI=1S/C14H18N6O/c1-5-10(11-6-7-15-20(11)4)19-13-12-14(17-8(2)16-13)21-9(3)18-12/h6-7,10H,5H2,1-4H3,(H,16,17,19)
• InChIKey: SOWSJQIFKVOESX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.268547
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6299554
• LogD (pH = 7.4): 1.6300629
• Log P: 1.6300644
• 摩尔折射率: 91.2487 cm^3
• 极化性: 29.753565 Å^3
• 极化表面积: 81.66 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: 1
• Log P: 1.45
• LOG S: -2.52
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4