2-amino-4-(4-methanesulfonylphenyl)-6-(4-methoxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 837474
• 分子式: C20H17N3O3S
• 平均质量: 379.43228
• 单一同位素质量: 379.09906242
• SMILES: c1(c(nc(cc1c1ccc(S(=O)(=O)C)cc1)c1ccc(cc1)OC)N)C#N
• Canonical SMILES: COc1ccc(cc1)c1nc(N)c(c(c1)c1ccc(cc1)S(=O)(=O)C)C#N
• InChI: InChI=1S/C20H17N3O3S/c1-26-15-7-3-14(4-8-15)19-11-17(18(12-21)20(22)23-19)13-5-9-16(10-6-13)27(2,24)25/h3-11H,1-2H3,(H2,22,23)
• InChIKey: CLAAAKLWCZNJSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(4-methanesulfonylphenyl)-6-(4-methoxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(4-methanesulfonylphenyl)-6-(4-methoxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(4-methoxyphenyl)-4-[4-(methylsulfonyl)phenyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.143284
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.738988
• LogD (pH = 7.4): 2.740125
• Log P: 2.7401395
• 摩尔折射率: 105.0038 cm^3
• 极化性: 42.812683 Å^3
• 极化表面积: 106.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.46
• 极化表面积: 106.07 Å^2
• 可自由旋转的化学键: 4