2-{[2-amino-4-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]methyl}phenol

• ChemBase编号: 835848
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: c12c(nc(nc1CN(C2)Cc1c(O)cccc1)N)c1cnccc1
• Canonical SMILES: Nc1nc2CN(Cc2c(n1)c1cccnc1)Cc1ccccc1O
• InChI: InChI=1S/C18H17N5O/c19-18-21-15-11-23(9-13-4-1-2-6-16(13)24)10-14(15)17(22-18)12-5-3-7-20-8-12/h1-8,24H,9-11H2,(H2,19,21,22)
• InChIKey: QNGMJNFBBXKRAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-amino-4-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]methyl}phenol
• IUPAC传统名: 2-{[2-amino-4-(pyridin-3-yl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]methyl}phenol
• 别名: 2-[(2-amino-4-pyridin-3-yl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 8.744122
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.58506685
• LogD (pH = 7.4): 1.7884918
• Log P: 1.8047388
• 摩尔折射率: 93.1446 cm^3
• 极化性: 36.259434 Å^3
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.12
• LOG S: -0.9
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 3