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

• ChemBase ID: 865643
• Molecular Formular: C11H16N4O4S
• Molecular Mass: 300.33414
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-methanesulfonylpiperidin-4-yl)amino]pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-[(1-methanesulfonylpiperidin-4-yl)amino]pyrimidine-5-carboxylic acid
• Synonyms: 4-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyrimidine-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5169523
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.2183793
• LogD (pH = 7.4): -3.7076356
• Log P: -1.9474101
• Molar Refractivity: 73.8091 cm^3
• Polarizability: 27.825184 Å^3
• Polar Surface Area: 112.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.84
• LOG S: -1.84
• Polar Surface Area: 112.49 Å^2
• Rotatable Bonds: 3