3,6-dimethyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 755174
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: c12c(c(nc(n1)C)NC(Cc1[nH]nc(c1)C)C)c(no2)C
• Canonical SMILES: CC(Nc1nc(C)nc2c1c(C)no2)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C14H18N6O/c1-7(5-11-6-8(2)18-19-11)15-13-12-9(3)20-21-14(12)17-10(4)16-13/h6-7H,5H2,1-4H3,(H,18,19)(H,15,16,17)
• InChIKey: OEBBMKOYYACSIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3,6-dimethyl-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3,6-dimethyl-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.181667
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.440369
• LogD (pH = 7.4): 1.4436871
• Log P: 1.4437295
• 摩尔折射率: 82.221 cm^3
• 极化性: 29.682104 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: 1.47
• LOG S: -3.53
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 4