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

• ChemBase编号: 740518
• 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)c1c(onc1C)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1c(C)noc1C)C1CCCC1
• InChI: InChI=1S/C20H24N4O4/c1-11-17(12(2)28-23-11)18(25)21-9-13-8-15-16(22-19(13)27-3)10-24(20(15)26)14-6-4-5-7-14/h8,14H,4-7,9-10H2,1-3H3,(H,21,25)
• InChIKey: QVJJXMQJXYLOPG-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)-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3,5-dimethylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.115349
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1720082
• LogD (pH = 7.4): 1.1720186
• Log P: 1.1720195
• 摩尔折射率: 103.7661 cm^3
• 极化性: 38.246044 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.24
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5