5-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 770660
• 分子式: C12H11N5O2
• 平均质量: 257.24804
• 单一同位素质量: 257.09127462
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)c1c2c(nc(c1)NC)[nH]cc2
• Canonical SMILES: CNc1nc2[nH]ccc2c(c1)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C12H11N5O2/c1-13-9-4-7(6-2-3-14-10(6)16-9)8-5-15-12(19)17-11(8)18/h2-5H,1H3,(H2,13,14,16)(H2,15,17,18,19)
• InChIKey: BQIZYICCAWECSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.630306
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.00715073
• LogD (pH = 7.4): 0.12429002
• Log P: 0.12858407
• 摩尔折射率: 69.8109 cm^3
• 极化性: 25.86332 Å^3
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 0.61
• LOG S: -1.6
• 极化表面积: 106.43 Å^2
• 可自由旋转的化学键: 2