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

• ChemBase编号: 654498
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)Cc1nc(sc1)C)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C17H20N4O3S/c1-4-21-8-14-13(17(21)23)5-11(16(20-14)24-3)7-18-15(22)6-12-9-25-10(2)19-12/h5,9H,4,6-8H2,1-3H3,(H,18,22)
• InChIKey: IRFZICQGMLVJGP-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-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.894358
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6251621
• LogD (pH = 7.4): 0.62650466
• Log P: 0.62652194
• 摩尔折射率: 94.2468 cm^3
• 极化性: 35.523838 Å^3
• 极化表面积: 84.42 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: -0.22
• LOG S: -2.95
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6