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

• ChemBase编号: 750852
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c12c(N(Cc3cn(nc3)C)CC(C)C)ncnc2oc(n1)C
• Canonical SMILES: CC(CN(c1ncnc2c1nc(o2)C)Cc1cnn(c1)C)C
• InChI: InChI=1S/C15H20N6O/c1-10(2)6-21(8-12-5-18-20(4)7-12)14-13-15(17-9-16-14)22-11(3)19-13/h5,7,9-10H,6,8H2,1-4H3
• InChIKey: BXLRHSDHJUCERT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: 2-methyl-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-isobutyl-2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl][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): 1.9857459
• LogD (pH = 7.4): 1.9860162
• Log P: 1.9860196
• 摩尔折射率: 95.783 cm^3
• 极化性: 31.666683 Å^3
• 极化表面积: 72.87 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: 0
• Log P: 1.94
• LOG S: -3.05
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5