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

• ChemBase编号: 463371
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c12c(N(C(c3c([nH]nc3C)C)C)C)nc(nc1oc(n2)C)C
• Canonical SMILES: Cc1nc2oc(nc2c(n1)N(C(c1c(C)n[nH]c1C)C)C)C
• InChI: InChI=1S/C15H20N6O/c1-7-12(8(2)20-19-7)9(3)21(6)14-13-15(17-10(4)16-14)22-11(5)18-13/h9H,1-6H3,(H,19,20)
• InChIKey: LTTATOZXWJMTLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.012703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2259686
• LogD (pH = 7.4): 2.2286508
• Log P: 2.2286851
• 摩尔折射率: 85.6072 cm^3
• 极化性: 31.512148 Å^3
• 极化表面积: 83.73 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: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.85
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 3