N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 787559
• 分子式: C15H19N7O3
• 平均质量: 345.35646
• 单一同位素质量: 345.1549375
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)Cn1nnnc1C)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)Cn1nnnc1C
• InChI: InChI=1S/C15H19N7O3/c1-4-21-7-12-11(15(21)24)5-10(14(17-12)25-3)6-16-13(23)8-22-9(2)18-19-20-22/h5H,4,6-8H2,1-3H3,(H,16,23)
• InChIKey: FRPDJKLAMWAMBB-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-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(5-methyl-1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-(5-methyl-1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.812392
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1984227
• LogD (pH = 7.4): -1.1984205
• Log P: -1.1984203
• 摩尔折射率: 101.664 cm^3
• 极化性: 32.88359 Å^3
• 极化表面积: 115.13 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: 7
• 质子供体: 1
• Log P: -1.57
• LOG S: -1.69
• 极化表面积: 115.13 Å^2
• 可自由旋转的化学键: 6