4-[(1-methanesulfonylpiperidin-4-yl)amino]pyrimidine-5-carboxylic acid

• ChemBase编号: 865643
• 分子式: C11H16N4O4S
• 平均质量: 300.33414
• 单一同位素质量: 300.08922601
• SMILES: S(=O)(=O)(N1CCC(Nc2c(C(=O)O)cncn2)CC1)C
• Canonical SMILES: OC(=O)c1cncnc1NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C11H16N4O4S/c1-20(18,19)15-4-2-8(3-5-15)14-10-9(11(16)17)6-12-7-13-10/h6-8H,2-5H2,1H3,(H,16,17)(H,12,13,14)
• InChIKey: GZBJKNBDSJNIBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-methanesulfonylpiperidin-4-yl)amino]pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-[(1-methanesulfonylpiperidin-4-yl)amino]pyrimidine-5-carboxylic acid
• 别名: 4-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5169523
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2183793
• LogD (pH = 7.4): -3.7076356
• Log P: -1.9474101
• 摩尔折射率: 73.8091 cm^3
• 极化性: 27.825184 Å^3
• 极化表面积: 112.49 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: 6
• 质子供体: 2
• Log P: 1.84
• LOG S: -1.84
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 3