3-{4-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazin-1-yl}pyrazine-2-carbonitrile

• ChemBase编号: 393621
• 分子式: C19H17FN6O
• 平均质量: 364.3762832
• 单一同位素质量: 364.14478741
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN1CCN(c2c(C#N)nccn2)CC1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)Cc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C19H17FN6O/c20-15-2-1-13-9-14(19(27)24-16(13)10-15)12-25-5-7-26(8-6-25)18-17(11-21)22-3-4-23-18/h1-4,9-10H,5-8,12H2,(H,24,27)
• InChIKey: YEPYCMCNVJITNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazin-1-yl}pyrazine-2-carbonitrile
• IUPAC传统名: 3-{4-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]piperazin-1-yl}pyrazine-2-carbonitrile
• 别名: 3-{4-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazin-1-yl}pyrazine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.096827
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.42350554
• LogD (pH = 7.4): 1.61343
• Log P: 1.7026691
• 摩尔折射率: 101.2521 cm^3
• 极化性: 36.63248 Å^3
• 极化表面积: 85.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.29
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 3