2-(4-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}piperidin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 385831
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: N1(C(=O)c2c(C1)nccc2)C1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)N1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C18H17N5O/c19-11-13-3-1-8-21-17(13)22-9-5-14(6-10-22)23-12-16-15(18(23)24)4-2-7-20-16/h1-4,7-8,14H,5-6,9-10,12H2
• InChIKey: PPWWCLXODCAPNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}piperidin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-(4-{5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl}piperidin-1-yl)pyridine-3-carbonitrile
• 别名: 2-[4-(5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)piperidin-1-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.973192
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0355583
• LogD (pH = 7.4): 1.0370535
• Log P: 1.0370727
• 摩尔折射率: 90.6331 cm^3
• 极化性: 33.529743 Å^3
• 极化表面积: 73.12 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: 0.59
• LOG S: -2.3
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 2