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

• ChemBase编号: 424101
• 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](N)CC)OC)CCc1ncccc1
• Canonical SMILES: CC[C@@H](C(=O)NCc1cc2c(nc1OC)CN(C2=O)CCc1ccccn1)N
• InChI: InChI=1S/C20H25N5O3/c1-3-16(21)18(26)23-11-13-10-15-17(24-19(13)28-2)12-25(20(15)27)9-7-14-6-4-5-8-22-14/h4-6,8,10,16H,3,7,9,11-12,21H2,1-2H3,(H,23,26)/t16-/m0/s1
• InChIKey: MHFPXQJIMSFMSF-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.88961
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4716585
• LogD (pH = 7.4): -0.8210168
• Log P: 0.2601084
• 摩尔折射率: 104.5097 cm^3
• 极化性: 40.23245 Å^3
• 极化表面积: 110.44 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: -0.36
• LOG S: -1.7
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 8