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

• ChemBase编号: 741834
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(c(n(nc1C)CC)C)CN(c1c2nc(oc2ncn1)C)CCOC
• Canonical SMILES: COCCN(c1ncnc2c1nc(o2)C)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C17H24N6O2/c1-6-23-12(3)14(11(2)21-23)9-22(7-8-24-5)16-15-17(19-10-18-16)25-13(4)20-15/h10H,6-9H2,1-5H3
• InChIKey: XBCNLZMHUXYFQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.380353
• LogD (pH = 7.4): 1.3824534
• Log P: 1.3824804
• 摩尔折射率: 107.5721 cm^3
• 极化性: 35.89862 Å^3
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.81
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 7