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

• ChemBase编号: 607875
• 分子式: C20H19N5O4
• 平均质量: 393.39596
• 单一同位素质量: 393.14370411
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1nocc1)OC)CCc1ncccc1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1nocc1)CCc1ccccn1
• InChI: InChI=1S/C20H19N5O4/c1-28-19-13(11-22-18(26)16-6-9-29-24-16)10-15-17(23-19)12-25(20(15)27)8-5-14-4-2-3-7-21-14/h2-4,6-7,9-10H,5,8,11-12H2,1H3,(H,22,26)
• InChIKey: MQQUVWPEJJIPCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-methoxy-5-oxo-6-[2-(pyridin-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-({2-methoxy-5-oxo-6-[2-(pyridin-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1,2-oxazole-3-carboxamide
• 别名: N-{[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl]methyl}isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.149627
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.653548
• LogD (pH = 7.4): 0.69693047
• Log P: 0.6975218
• 摩尔折射率: 103.8726 cm^3
• 极化性: 38.623657 Å^3
• 极化表面积: 110.45 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: 7
• 质子供体: 1
• Log P: -0.47
• LOG S: -1.68
• 极化表面积: 110.45 Å^2
• 可自由旋转的化学键: 7