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

• ChemBase编号: 859497
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)COCC)OC)CC
• Canonical SMILES: CCOCC(=O)NCc1cc2c(nc1OC)CN(C2=O)CC
• InChI: InChI=1S/C15H21N3O4/c1-4-18-8-12-11(15(18)20)6-10(14(17-12)21-3)7-16-13(19)9-22-5-2/h6H,4-5,7-9H2,1-3H3,(H,16,19)
• InChIKey: AGFQFHCQAYJPPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.365609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19284126
• LogD (pH = 7.4): -0.19283977
• Log P: -0.19283932
• 摩尔折射率: 81.4498 cm^3
• 极化性: 30.75593 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.46
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7