2-(2-{[2-(dimethylsulfamoyl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 569625
• 分子式: C14H17N5O4S
• 平均质量: 351.38088
• 单一同位素质量: 351.10012505
• SMILES: S(=O)(=O)(N(C)C)CCNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: CN(S(=O)(=O)CCNc1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C14H17N5O4S/c1-19(2)24(22,23)8-7-17-14-16-6-4-11(18-14)12-9-10(13(20)21)3-5-15-12/h3-6,9H,7-8H2,1-2H3,(H,20,21)(H,16,17,18)
• InChIKey: AKGQINNZODMVAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[2-(dimethylsulfamoyl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[2-(dimethylsulfamoyl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-[2-({2-[(dimethylamino)sulfonyl]ethyl}amino)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6749878
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.9545772
• LogD (pH = 7.4): -3.3940935
• Log P: -0.40327433
• 摩尔折射率: 88.3687 cm^3
• 极化性: 34.809574 Å^3
• 极化表面积: 125.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.23
• 极化表面积: 125.38 Å^2
• 可自由旋转的化学键: 6