N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-hydroxy-4-methylbenzamide

• ChemBase编号: 498777
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1cc(c(cc1)C)O)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C19H21N3O4/c1-4-22-10-15-14(19(22)25)7-13(18(21-15)26-3)9-20-17(24)12-6-5-11(2)16(23)8-12/h5-8,23H,4,9-10H2,1-3H3,(H,20,24)
• InChIKey: YBIHTDZGONTOBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-hydroxy-4-methylbenzamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-hydroxy-4-methylbenzamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-hydroxy-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.203137
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6884172
• LogD (pH = 7.4): 1.6817659
• Log P: 1.6885048
• 摩尔折射率: 97.9404 cm^3
• 极化性: 36.25361 Å^3
• 极化表面积: 91.76 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: 5
• 质子供体: 2
• Log P: 1.59
• LOG S: -2.57
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 5