2-amino-5-ethyl-4-(4-methanesulfonylphenyl)-6-(propan-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 518282
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(c(nc(c(c1c1ccc(S(=O)(=O)C)cc1)CC)C(C)C)N)C#N
• Canonical SMILES: CCc1c(nc(c(c1c1ccc(cc1)S(=O)(=O)C)C#N)N)C(C)C
• InChI: InChI=1S/C18H21N3O2S/c1-5-14-16(12-6-8-13(9-7-12)24(4,22)23)15(10-19)18(20)21-17(14)11(2)3/h6-9,11H,5H2,1-4H3,(H2,20,21)
• InChIKey: YPDVTCZNCJIIKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-5-ethyl-4-(4-methanesulfonylphenyl)-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-5-ethyl-6-isopropyl-4-(4-methanesulfonylphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-5-ethyl-6-isopropyl-4-[4-(methylsulfonyl)phenyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.69307
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1806066
• LogD (pH = 7.4): 3.197399
• Log P: 3.1976173
• 摩尔折射率: 97.2115 cm^3
• 极化性: 38.383724 Å^3
• 极化表面积: 96.84 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: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.81
• 极化表面积: 96.84 Å^2
• 可自由旋转的化学键: 4