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

• ChemBase编号: 785231
• 分子式: C15H12N4O
• 平均质量: 264.28198
• 单一同位素质量: 264.10111102
• SMILES: c1(c(c2c3c(n(cc3)C)ncc2)ccnc1OC)C#N
• Canonical SMILES: COc1nccc(c1C#N)c1ccnc2c1ccn2C
• InChI: InChI=1S/C15H12N4O/c1-19-8-5-12-10(3-6-17-14(12)19)11-4-7-18-15(20-2)13(11)9-16/h3-8H,1-2H3
• InChIKey: OXEZCQHNVOQBNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1601136
• LogD (pH = 7.4): 2.1678097
• Log P: 2.167909
• 摩尔折射率: 75.3145 cm^3
• 极化性: 30.168266 Å^3
• 极化表面积: 63.73 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: 0
• Log P: 3.04
• LOG S: -3.99
• 极化表面积: 63.73 Å^2
• 可自由旋转的化学键: 2