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

• ChemBase编号: 335928
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)Cn1nccc1C)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)Cn1nccc1C
• InChI: InChI=1S/C17H21N5O3/c1-4-21-9-14-13(17(21)24)7-12(16(20-14)25-3)8-18-15(23)10-22-11(2)5-6-19-22/h5-7H,4,8-10H2,1-3H3,(H,18,23)
• InChIKey: HPYPCTVPBLCVMY-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-pyrazol-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-methylpyrazol-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-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.874229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.073854275
• LogD (pH = 7.4): -0.07353375
• Log P: -0.07352952
• 摩尔折射率: 103.7998 cm^3
• 极化性: 34.53514 Å^3
• 极化表面积: 89.35 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: -0.08
• LOG S: -2.95
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6