2-amino-6-(2,2-dimethylcyclopropyl)-4-(4-methanesulfonylphenyl)-5-methylpyridine-3-carbonitrile

• ChemBase编号: 505719
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(C2C(C2)(C)C)nc(c(c(c1C)c1ccc(S(=O)(=O)C)cc1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(cc1)S(=O)(=O)C)C)C1CC1(C)C
• InChI: InChI=1S/C19H21N3O2S/c1-11-16(12-5-7-13(8-6-12)25(4,23)24)14(10-20)18(21)22-17(11)15-9-19(15,2)3/h5-8,15H,9H2,1-4H3,(H2,21,22)
• InChIKey: ZZFRKFJRZFEDMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2,2-dimethylcyclopropyl)-4-(4-methanesulfonylphenyl)-5-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2,2-dimethylcyclopropyl)-4-(4-methanesulfonylphenyl)-5-methylpyridine-3-carbonitrile
• 别名: 2-amino-6-(2,2-dimethylcyclopropyl)-5-methyl-4-[4-(methylsulfonyl)phenyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.69317
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.863499
• LogD (pH = 7.4): 2.8762243
• Log P: 2.876389
• 摩尔折射率: 99.832 cm^3
• 极化性: 39.495594 Å^3
• 极化表面积: 96.84 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: 3.32
• LOG S: -4.89
• 极化表面积: 96.84 Å^2
• 可自由旋转的化学键: 3