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

• ChemBase编号: 419764
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)[C@@H](NC)C)OC)CCc1ncccc1
• Canonical SMILES: CN[C@H](C(=O)NCc1cc2c(nc1OC)CN(C2=O)CCc1ccccn1)C
• InChI: InChI=1S/C20H25N5O3/c1-13(21-2)18(26)23-11-14-10-16-17(24-19(14)28-3)12-25(20(16)27)9-7-15-6-4-5-8-22-15/h4-6,8,10,13,21H,7,9,11-12H2,1-3H3,(H,23,26)/t13-/m0/s1
• InChIKey: RQOUJTURVAXJOR-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.88997
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8881834
• LogD (pH = 7.4): -1.339332
• Log P: 0.17016642
• 摩尔折射率: 104.7603 cm^3
• 极化性: 40.23245 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.85
• LOG S: -1.28
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 8