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

• ChemBase编号: 372249
• 分子式: C13H14N6O2
• 平均质量: 286.28926
• 单一同位素质量: 286.11782372
• SMILES: n12c(nc(cc1NCCc1c(=O)[nH]c(=O)[nH]c1)C)ccn2
• Canonical SMILES: Cc1cc(NCCc2c[nH]c(=O)[nH]c2=O)n2c(n1)ccn2
• InChI: InChI=1S/C13H14N6O2/c1-8-6-11(19-10(17-8)3-5-16-19)14-4-2-9-7-15-13(21)18-12(9)20/h3,5-7,14H,2,4H2,1H3,(H2,15,18,20,21)
• InChIKey: VJBKUFJLGZMETD-UHFFFAOYSA-N

名称和登记号

名称

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

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): -0.586926
• LogD (pH = 7.4): -0.5879081
• Log P: -0.5868615
• 摩尔折射率: 86.407 cm^3
• 极化性: 27.863848 Å^3
• 极化表面积: 100.42 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: 4
• 质子供体: 3
• Log P: 0.68
• LOG S: -1.87
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 4