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

• ChemBase编号: 342281
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c12c(nc(nc1N(CCCc1c([nH]nc1C)C)C)C)oc(n2)C
• Canonical SMILES: Cc1nc2oc(nc2c(n1)N(CCCc1c(C)n[nH]c1C)C)C
• InChI: InChI=1S/C16H22N6O/c1-9-13(10(2)21-20-9)7-6-8-22(5)15-14-16(18-11(3)17-15)23-12(4)19-14/h6-8H2,1-5H3,(H,20,21)
• InChIKey: UOQNLRDRYLHOJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.410318
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.50897
• LogD (pH = 7.4): 2.512682
• Log P: 2.5127294
• 摩尔折射率: 90.5444 cm^3
• 极化性: 33.276375 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.1
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 5