5-amino-1-(5-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazole-4-carbonitrile

• ChemBase编号: 115117
• 分子式: C11H12N6O
• 平均质量: 244.25258
• 单一同位素质量: 244.10725903
• SMILES: n1(c2[nH]c(=O)c(c(n2)C)CC)c(c(cn1)C#N)N
• Canonical SMILES: CCc1c(C)nc([nH]c1=O)n1ncc(c1N)C#N
• InChI: InChI=1S/C11H12N6O/c1-3-8-6(2)15-11(16-10(8)18)17-9(13)7(4-12)5-14-17/h5H,3,13H2,1-2H3,(H,15,16,18)
• InChIKey: ULBFQVIAFPFTJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-1-(5-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazole-4-carbonitrile
• IUPAC传统名: 5-amino-1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazole-4-carbonitrile
• 别名: 5-amino-1-(5-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1{H}-pyrazole-4-carbonitrile

登记号

• MDL号: MFCD16652866
• PubChem SID: 162100261
• PubChem CID: 33676549

理论计算性质

• Acid pKa: 10.168867
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 9.660912E-4
• LogD (pH = 7.4): 4.2829433E-4
• Log P: 0.0010841993
• 摩尔折射率: 77.6436 cm^3
• 极化性: 24.01725 Å^3
• 极化表面积: 109.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 0.06806

产品相关信息

• 纯度: 95+%