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

• ChemBase编号: 559892
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CC(C)(C)C)OC)CCc1ncccc1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CC(C)(C)C)CCc1ccccn1
• InChI: InChI=1S/C22H28N4O3/c1-22(2,3)12-19(27)24-13-15-11-17-18(25-20(15)29-4)14-26(21(17)28)10-8-16-7-5-6-9-23-16/h5-7,9,11H,8,10,12-14H2,1-4H3,(H,24,27)
• InChIKey: YDQSGSXMTVRCQY-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)-3,3-dimethylbutanamide
• IUPAC传统名: N-({2-methoxy-5-oxo-6-[2-(pyridin-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3,3-dimethylbutanamide
• 别名: N-{[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl]methyl}-3,3-dimethylbutanamide

理论计算性质

JChem

• Acid pKa: 13.957255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7811486
• LogD (pH = 7.4): 1.8245378
• Log P: 1.8251224
• 摩尔折射率: 110.3837 cm^3
• 极化性: 42.378113 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -1.83
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8