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

• ChemBase编号: 782631
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CC1CC1)OC)CCc1ncccc1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CC1CC1)CCc1ccccn1
• InChI: InChI=1S/C21H24N4O3/c1-28-20-15(12-23-19(26)10-14-5-6-14)11-17-18(24-20)13-25(21(17)27)9-7-16-4-2-3-8-22-16/h2-4,8,11,14H,5-7,9-10,12-13H2,1H3,(H,23,26)
• InChIKey: NTOKNFYUVZGMJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 104.1064 cm^3
• 极化性: 39.818638 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.937176
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0173756
• LogD (pH = 7.4): 1.0607648
• Log P: 1.0613494

Provided by Chembridge

• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 0.36
• LOG S: -0.98