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

• ChemBase编号: 816859
• 分子式: C13H15N5O4S
• 平均质量: 337.3543
• 单一同位素质量: 337.08447499
• SMILES: S(=O)(=O)(CCNc1nc(c2cc(C(=O)O)ccn2)ccn1)NC
• Canonical SMILES: CNS(=O)(=O)CCNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C13H15N5O4S/c1-14-23(21,22)7-6-17-13-16-5-3-10(18-13)11-8-9(12(19)20)2-4-15-11/h2-5,8,14H,6-7H2,1H3,(H,19,20)(H,16,17,18)
• InChIKey: PIQKQCLROZDWLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.674988
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.1782537
• LogD (pH = 7.4): -3.6177962
• Log P: -0.626951
• 摩尔折射率: 83.472 cm^3
• 极化性: 32.97988 Å^3
• 极化表面积: 134.17 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: 3
• Log P: -0.23
• LOG S: -2.77
• 极化表面积: 134.17 Å^2
• 可自由旋转的化学键: 6