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

• ChemBase编号: 418227
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)Cn1c(ncc1)CC)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)Cn1ccnc1CC
• InChI: InChI=1S/C18H23N5O3/c1-4-15-19-6-7-23(15)11-16(24)20-9-12-8-13-14(21-17(12)26-3)10-22(5-2)18(13)25/h6-8H,4-5,9-11H2,1-3H3,(H,20,24)
• InChIKey: NHTORIHZEFHGQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(2-ethylimidazol-1-yl)acetamide
• 别名: 2-(2-ethyl-1H-imidazol-1-yl)-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: 13.90829
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.75460327
• LogD (pH = 7.4): 0.0525783
• Log P: 0.22785573
• 摩尔折射率: 96.6658 cm^3
• 极化性: 36.373203 Å^3
• 极化表面积: 89.35 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: -0.3
• LOG S: -2.86
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7