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

• ChemBase编号: 548782
• 分子式: C18H19N3O4S
• 平均质量: 373.42616
• 单一同位素质量: 373.1096271
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1cc(sc1)C(=O)C)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C18H19N3O4S/c1-4-21-8-14-13(18(21)24)5-11(17(20-14)25-3)7-19-16(23)12-6-15(10(2)22)26-9-12/h5-6,9H,4,7-8H2,1-3H3,(H,19,23)
• InChIKey: BHLBSTSFZDJNDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.713981
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9491756
• LogD (pH = 7.4): 0.9491774
• Log P: 0.9491776
• 摩尔折射率: 98.211 cm^3
• 极化性: 36.365414 Å^3
• 极化表面积: 88.6 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: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.67
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 6