5-[2-({5-propylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 565529
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: n12c(nc(cc1NCCc1c(=O)[nH]c(=O)[nH]c1)CCC)ccn2
• Canonical SMILES: CCCc1cc(NCCc2c[nH]c(=O)[nH]c2=O)n2c(n1)ccn2
• InChI: InChI=1S/C15H18N6O2/c1-2-3-11-8-13(21-12(19-11)5-7-18-21)16-6-4-10-9-17-15(23)20-14(10)22/h5,7-9,16H,2-4,6H2,1H3,(H2,17,20,22,23)
• InChIKey: SNSSUEJUCVIOIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-({5-propylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[2-({5-propylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.012746
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.55818135
• LogD (pH = 7.4): 0.55719644
• Log P: 0.55824304
• 摩尔折射率: 95.6349 cm^3
• 极化性: 31.521948 Å^3
• 极化表面积: 100.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.74
• LOG S: -2.98
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 6