2-amino-7-(pyridin-3-ylmethyl)-1H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one

• ChemBase编号: 2297
• 分子式: C12H11N5O
• 平均质量: 241.24864
• 单一同位素质量: 241.09636
• SMILES: Nc1nc(=O)c2c([nH]1)c(Cc1cnccc1)c[nH]2
• Canonical SMILES: Nc1nc(=O)c2c([nH]1)c(c[nH]2)Cc1cccnc1
• InChI: InChI=1S/C12H11N5O/c13-12-16-9-8(4-7-2-1-3-14-5-7)6-15-10(9)11(18)17-12/h1-3,5-6,15H,4H2,(H3,13,16,17,18)
• InChIKey: DOHVAKFYAHLCJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7-(pyridin-3-ylmethyl)-1H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one
• IUPAC传统名: @peldesine
• 商标名: Peldesine [USAN]; PELDESINE; 2-Amino-3,5-dihydro-7-(3-pyridylmethyl)-4H-pyrrolo(3,2-d)pyrimidin-4-one; 4H-Pyrrolo(3,2-d)pyrimidin-4-one, 2-amino-3,5-dihydro-7-(3-pyridinylmethyl)-
• 别名: Peldesine

登记号

• PubChem SID: 46505332; 160965749
• PubChem CID: 60817

理论计算性质

JChem

• Acid pKa: 10.491273
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.66239566
• LogD (pH = 7.4): 0.8841962
• Log P: 0.88867927
• 摩尔折射率: 67.9719 cm^3
• 极化性: 24.517172 Å^3
• 极化表面积: 96.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.54
• LOG S: -3.3
• 溶解度: 1.21e-01 g/l

详细说明

DrugBank - DB02568

Drug information: experimental