2-methoxy-4-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carbonitrile

• ChemBase编号: 606216
• 分子式: C20H16N6O
• 平均质量: 356.38064
• 单一同位素质量: 356.13855916
• SMILES: c1(c(c2c3c(nc(c2)NCc2cnccc2)[nH]cc3)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(OC)nccc1c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H16N6O/c1-27-20-17(10-21)14(4-8-24-20)16-9-18(26-19-15(16)5-7-23-19)25-12-13-3-2-6-22-11-13/h2-9,11H,12H2,1H3,(H2,23,25,26)
• InChIKey: BUZRZSRYAHKGHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carbonitrile
• 别名: 2-methoxy-4-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.022847
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.166863
• LogD (pH = 7.4): 2.5122368
• Log P: 2.518269
• 摩尔折射率: 103.3808 cm^3
• 极化性: 40.070435 Å^3
• 极化表面积: 99.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.2
• LOG S: -2.64
• 极化表面积: 99.51 Å^2
• 可自由旋转的化学键: 5