N-{1-[2-(phenylamino)pyrimidine-5-carbonyl]piperidin-4-yl}methanesulfonamide

• ChemBase ID: 791318
• Molecular Formular: C17H21N5O3S
• Molecular Mass: 375.44534
• Monoisotopic Mass: 375.13651056
• SMILES: S(=O)(=O)(NC1CCN(C(=O)c2cnc(nc2)Nc2ccccc2)CC1)C
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C17H21N5O3S/c1-26(24,25)21-15-7-9-22(10-8-15)16(23)13-11-18-17(19-12-13)20-14-5-3-2-4-6-14/h2-6,11-12,15,21H,7-10H2,1H3,(H,18,19,20)
• InChIKey: BLSSERGBWQHWLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(phenylamino)pyrimidine-5-carbonyl]piperidin-4-yl}methanesulfonamide
• IUPAC Traditional name: N-{1-[2-(phenylamino)pyrimidine-5-carbonyl]piperidin-4-yl}methanesulfonamide
• Synonyms: N-{1-[(2-anilino-5-pyrimidinyl)carbonyl]-4-piperidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.502299
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.008502758
• LogD (pH = 7.4): -0.008527728
• Log P: -0.00849711
• Molar Refractivity: 98.4529 cm^3
• Polarizability: 37.79624 Å^3
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.54
• LOG S: -2.79
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 4