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

• ChemBase编号: 632553
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c12c(N(Cc3c(n(nc3C)C)C)C(C)C)nc(nc1oc(n2)C)C
• Canonical SMILES: Cc1nc2oc(nc2c(n1)N(C(C)C)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C17H24N6O/c1-9(2)23(8-14-10(3)21-22(7)11(14)4)16-15-17(19-12(5)18-16)24-13(6)20-15/h9H,8H2,1-7H3
• InChIKey: XXNRUGURXOBSSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-isopropyl-2,5-dimethyl-N-[(trimethylpyrazol-4-yl)methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-isopropyl-2,5-dimethyl-N-[(1,3,5-trimethyl-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): 2.6119797
• LogD (pH = 7.4): 2.61403
• Log P: 2.614056
• 摩尔折射率: 105.5718 cm^3
• 极化性: 35.107517 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: 2.26
• LOG S: -3.52
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4