N1-(2-butyl-6-methylpyrimidin-4-yl)-N2-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}ethane-1,2-diamine

• ChemBase编号: 350957
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c12nc(oc1ncnc2NCCNc1nc(nc(c1)C)CCCC)C
• Canonical SMILES: CCCCc1nc(NCCNc2ncnc3c2nc(o3)C)cc(n1)C
• InChI: InChI=1S/C17H23N7O/c1-4-5-6-13-22-11(2)9-14(24-13)18-7-8-19-16-15-17(21-10-20-16)25-12(3)23-15/h9-10H,4-8H2,1-3H3,(H,18,22,24)(H,19,20,21)
• InChIKey: TUGRSTZDGNUUKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-(2-butyl-6-methylpyrimidin-4-yl)-N2-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}ethane-1,2-diamine
• IUPAC传统名: N1-(2-butyl-6-methylpyrimidin-4-yl)-N2-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}ethane-1,2-diamine
• 别名: N-(2-butyl-6-methylpyrimidin-4-yl)-N'-(2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 15.889325
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0374384
• LogD (pH = 7.4): 2.315677
• Log P: 2.4363298
• 摩尔折射率: 98.5934 cm^3
• 极化性: 35.979355 Å^3
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.47
• LOG S: -4.65
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 8