2-amino-6-(3,4-difluorophenyl)-4-(1-methyl-1H-imidazol-5-yl)pyridine-3-carbonitrile

• ChemBase编号: 610633
• 分子式: C16H11F2N5
• 平均质量: 311.2888464
• 单一同位素质量: 311.09825182
• SMILES: c1(c(c(nc(c1)c1cc(c(cc1)F)F)N)C#N)c1n(cnc1)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cncn1C)c1ccc(c(c1)F)F
• InChI: InChI=1S/C16H11F2N5/c1-23-8-21-7-15(23)10-5-14(22-16(20)11(10)6-19)9-2-3-12(17)13(18)4-9/h2-5,7-8H,1H3,(H2,20,22)
• InChIKey: NFMVLAWVIMTEIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(3,4-difluorophenyl)-4-(1-methyl-1H-imidazol-5-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(3,4-difluorophenyl)-4-(3-methylimidazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(3,4-difluorophenyl)-4-(1-methyl-1H-imidazol-5-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.11603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9436078
• LogD (pH = 7.4): 2.3478034
• Log P: 2.3681133
• 摩尔折射率: 82.6988 cm^3
• 极化性: 32.173344 Å^3
• 极化表面积: 80.52 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: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.3
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 2