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

• ChemBase编号: 459830
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)Cc1onc(c1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)Cc1onc(c1)C)C1CCCC1
• InChI: InChI=1S/C20H24N4O4/c1-12-7-15(28-23-12)9-18(25)21-10-13-8-16-17(22-19(13)27-2)11-24(20(16)26)14-5-3-4-6-14/h7-8,14H,3-6,9-11H2,1-2H3,(H,21,25)
• InChIKey: VLMINYXDCBLJAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-(3-methylisoxazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.873757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8726179
• LogD (pH = 7.4): 0.87262446
• Log P: 0.8726247
• 摩尔折射率: 102.5453 cm^3
• 极化性: 38.51918 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.47
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6