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

• ChemBase编号: 616637
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(c1c2nc(oc2ncn1)C)C
• Canonical SMILES: Cc1nc2c(o1)ncnc2N(Cc1c(C)nn(c1C)C(C)C)C
• InChI: InChI=1S/C16H22N6O/c1-9(2)22-11(4)13(10(3)20-22)7-21(6)15-14-16(18-8-17-15)23-12(5)19-14/h8-9H,7H2,1-6H3
• InChIKey: DSZIRUPQUYZPJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8440118
• LogD (pH = 7.4): 1.8460054
• Log P: 1.8460308
• 摩尔折射率: 100.9474 cm^3
• 极化性: 33.34761 Å^3
• 极化表面积: 72.87 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: 0
• Log P: 1.76
• LOG S: -3.0
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4