2-(4-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 771766
• 分子式: C19H17FN6O
• 平均质量: 364.3762832
• 单一同位素质量: 364.14478741
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)c1nc2n(c1F)c(C)ccc2
• InChI: InChI=1S/C19H17FN6O/c1-13-4-2-6-15-23-16(17(20)26(13)15)19(27)25-10-8-24(9-11-25)18-14(12-21)5-3-7-22-18/h2-7H,8-11H2,1H3
• InChIKey: FMOHUPDUALWDKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-(4-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazin-1-yl)pyridine-3-carbonitrile
• 别名: 2-{4-[(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6445823
• LogD (pH = 7.4): 1.6455286
• Log P: 1.6455407
• 摩尔折射率: 100.1836 cm^3
• 极化性: 35.921455 Å^3
• 极化表面积: 77.53 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: 0.58
• LOG S: -2.62
• 极化表面积: 77.53 Å^2
• 可自由旋转的化学键: 2