2-methoxy-4-{1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carbonitrile

• ChemBase编号: 372633
• 分子式: C14H10N4O
• 平均质量: 250.2554
• 单一同位素质量: 250.08546096
• SMILES: c1(c(c2c3c([nH]cc3)ncc2)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(OC)nccc1c1ccnc2c1cc[nH]2
• InChI: InChI=1S/C14H10N4O/c1-19-14-12(8-15)10(3-7-18-14)9-2-5-16-13-11(9)4-6-17-13/h2-7H,1H3,(H,16,17)
• InChIKey: DHUZRKHTYHSAKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.181563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9332831
• LogD (pH = 7.4): 1.9440929
• Log P: 1.9442328
• 摩尔折射率: 70.4178 cm^3
• 极化性: 28.405657 Å^3
• 极化表面积: 74.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.54
• 极化表面积: 74.59 Å^2
• 可自由旋转的化学键: 2