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

• ChemBase编号: 727601
• 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)COc1cnccc1)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)COc1cccnc1
• InChI: InChI=1S/C18H20N4O4/c1-3-22-10-15-14(18(22)24)7-12(17(21-15)25-2)8-20-16(23)11-26-13-5-4-6-19-9-13/h4-7,9H,3,8,10-11H2,1-2H3,(H,20,23)
• InChIKey: MQOOORBHVKZJDL-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)-2-(pyridin-3-yloxy)acetamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(pyridin-3-yloxy)acetamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-(pyridin-3-yloxy)acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.101198
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.14196004
• LogD (pH = 7.4): -0.07720377
• Log P: -0.076294586
• 摩尔折射率: 94.053 cm^3
• 极化性: 35.743298 Å^3
• 极化表面积: 93.65 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.41
• 极化表面积: 93.65 Å^2