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

• ChemBase编号: 336092
• 分子式: C22H20N6O2
• 平均质量: 400.4332
• 单一同位素质量: 400.16477391
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1c(C#N)cccn1)OC)CCc1ncccc1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNc1ncccc1C#N)CCc1ccccn1
• InChI: InChI=1S/C22H20N6O2/c1-30-21-16(13-26-20-15(12-23)5-4-9-25-20)11-18-19(27-21)14-28(22(18)29)10-7-17-6-2-3-8-24-17/h2-6,8-9,11H,7,10,13-14H2,1H3,(H,25,26)
• InChIKey: SZSTVLSEOPWKAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.00828
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5332158
• LogD (pH = 7.4): 1.5778685
• Log P: 1.5784692
• 摩尔折射率: 112.8995 cm^3
• 极化性: 41.793255 Å^3
• 极化表面积: 104.03 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: 1.44
• LOG S: -2.31
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 7