6-ethyl-2-methoxy-3-{[(9H-purin-6-yl)amino]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 388519
• 分子式: C16H17N7O2
• 平均质量: 339.35188
• 单一同位素质量: 339.14437282
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1c2c([nH]cn2)ncn1)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H17N7O2/c1-3-23-6-11-10(16(23)24)4-9(15(22-11)25-2)5-17-13-12-14(19-7-18-12)21-8-20-13/h4,7-8H,3,5-6H2,1-2H3,(H2,17,18,19,20,21)
• InChIKey: XOOQCWXKXOSBLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methoxy-3-{[(9H-purin-6-yl)amino]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-ethyl-2-methoxy-3-[(9H-purin-6-ylamino)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-ethyl-2-methoxy-3-[(9H-purin-6-ylamino)methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 9.867564
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.06829872
• LogD (pH = 7.4): 0.19640146
• Log P: 0.20177788
• 摩尔折射率: 92.9779 cm^3
• 极化性: 34.070873 Å^3
• 极化表面积: 108.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.17
• 极化表面积: 108.92 Å^2
• 可自由旋转的化学键: 5