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

• ChemBase编号: 603729
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1OCCC1)OC)CCc1ncccc1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C1CCCO1)CCc1ccccn1
• InChI: InChI=1S/C21H24N4O4/c1-28-20-14(12-23-19(26)18-6-4-10-29-18)11-16-17(24-20)13-25(21(16)27)9-7-15-5-2-3-8-22-15/h2-3,5,8,11,18H,4,6-7,9-10,12-13H2,1H3,(H,23,26)
• InChIKey: GEDMSEIILXNJKX-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)oxolane-2-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)oxolane-2-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}tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.093719
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.49261013
• LogD (pH = 7.4): 0.5359986
• Log P: 0.53658384
• 摩尔折射率: 105.8718 cm^3
• 极化性: 40.53712 Å^3
• 极化表面积: 93.65 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: 6
• 质子供体: 1
• Log P: -0.8
• LOG S: -1.42
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 7