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

• ChemBase编号: 458263
• 分子式: C16H15N3O2S
• 平均质量: 313.3742
• 单一同位素质量: 313.08849774
• SMILES: c1(c(cc(nc1N)c1ccc(S(=O)(=O)C)cc1)C1CC1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CC1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H15N3O2S/c1-22(20,21)12-6-4-11(5-7-12)15-8-13(10-2-3-10)14(9-17)16(18)19-15/h4-8,10H,2-3H2,1H3,(H2,18,19)
• InChIKey: QFKLCRZQRDGMPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.328217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0299416
• LogD (pH = 7.4): 2.0318444
• Log P: 2.0318687
• 摩尔折射率: 85.793 cm^3
• 极化性: 34.04516 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: 2.16
• LOG S: -3.6
• 极化表面积: 96.84 Å^2
• 可自由旋转的化学键: 3