2-amino-4-(4-methanesulfonylphenyl)-6-(1-methyl-1H-pyrrol-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 603374
• 分子式: C18H16N4O2S
• 平均质量: 352.41024
• 单一同位素质量: 352.09939677
• SMILES: c1(c(nc(c2cn(cc2)C)cc1c1ccc(S(=O)(=O)C)cc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)S(=O)(=O)C)c1ccn(c1)C
• InChI: InChI=1S/C18H16N4O2S/c1-22-8-7-13(11-22)17-9-15(16(10-19)18(20)21-17)12-3-5-14(6-4-12)25(2,23)24/h3-9,11H,1-2H3,(H2,20,21)
• InChIKey: TYBVYTTZENVUPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(4-methanesulfonylphenyl)-6-(1-methyl-1H-pyrrol-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(4-methanesulfonylphenyl)-6-(1-methylpyrrol-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(1-methyl-1H-pyrrol-3-yl)-4-[4-(methylsulfonyl)phenyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.10387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2008834
• LogD (pH = 7.4): 2.2013648
• Log P: 2.201371
• 摩尔折射率: 98.1961 cm^3
• 极化性: 39.766243 Å^3
• 极化表面积: 101.77 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: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.56
• 极化表面积: 101.77 Å^2
• 可自由旋转的化学键: 3