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

• ChemBase编号: 817958
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1nc(CO)ccc1)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1cccc(n1)CO
• InChI: InChI=1S/C18H20N4O4/c1-3-22-9-15-13(18(22)25)7-11(17(21-15)26-2)8-19-16(24)14-6-4-5-12(10-23)20-14/h4-7,23H,3,8-10H2,1-2H3,(H,19,24)
• InChIKey: DKBTXALYDAJRDS-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)-6-(hydroxymethyl)pyridine-2-carboxamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-6-(hydroxymethyl)pyridine-2-carboxamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-6-(hydroxymethyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.65602
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.039059978
• LogD (pH = 7.4): -0.03905162
• Log P: -0.039051276
• 摩尔折射率: 94.6831 cm^3
• 极化性: 35.48051 Å^3
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.78
• LOG S: -2.44
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 6