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

• ChemBase编号: 475109
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)Cc1sc(nc1C)C)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C18H22N4O3S/c1-5-22-9-14-13(18(22)24)6-12(17(21-14)25-4)8-19-16(23)7-15-10(2)20-11(3)26-15/h6H,5,7-9H2,1-4H3,(H,19,23)
• InChIKey: LASXOGSHPQGGSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-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: 13.927737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5025988
• LogD (pH = 7.4): 0.5044573
• Log P: 0.5044812
• 摩尔折射率: 98.9944 cm^3
• 极化性: 37.27408 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: 0.24
• LOG S: -3.44
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6