6-amino-4-(4-fluorophenyl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 233876
• 分子式: C13H10FN3O
• 平均质量: 243.2364032
• 单一同位素质量: 243.08079018
• SMILES: c1(c(=O)n(c(cc1c1ccc(cc1)F)N)C)C#N
• Canonical SMILES: N#Cc1c(cc(n(c1=O)C)N)c1ccc(cc1)F
• InChI: InChI=1S/C13H10FN3O/c1-17-12(16)6-10(11(7-15)13(17)18)8-2-4-9(14)5-3-8/h2-6H,16H2,1H3
• InChIKey: ABJREBLDBBCTRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-4-(4-fluorophenyl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 6-amino-4-(4-fluorophenyl)-1-methyl-2-oxopyridine-3-carbonitrile
• 别名: 6-amino-4-(4-fluorophenyl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

登记号

• MDL号: MFCD04635881
• PubChem SID: 164289786
• PubChem CID: 2452227

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1879022
• LogD (pH = 7.4): 1.2095151
• Log P: 1.2097977
• 摩尔折射率: 75.525 cm^3
• 极化性: 23.95219 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.063

产品相关信息

• 纯度: 95%