N-(2-{[2-(phenylamino)pyrimidin-5-yl]formamido}ethyl)pyridine-3-carboxamide

• ChemBase ID: 523968
• Molecular Formular: C19H18N6O2
• Molecular Mass: 362.38522
• Monoisotopic Mass: 362.14912385
• SMILES: c1(ncc(C(=O)NCCNC(=O)c2cnccc2)cn1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C19H18N6O2/c26-17(14-5-4-8-20-11-14)21-9-10-22-18(27)15-12-23-19(24-13-15)25-16-6-2-1-3-7-16/h1-8,11-13H,9-10H2,(H,21,26)(H,22,27)(H,23,24,25)
• InChIKey: UEILBVBXECWMKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[2-(phenylamino)pyrimidin-5-yl]formamido}ethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-{[2-(phenylamino)pyrimidin-5-yl]formamido}ethyl)pyridine-3-carboxamide
• Synonyms: 2-anilino-N-{2-[(pyridin-3-ylcarbonyl)amino]ethyl}pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.719343
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.8960216
• LogD (pH = 7.4): 0.90106165
• Log P: 0.9011284
• Molar Refractivity: 101.0368 cm^3
• Polarizability: 37.34192 Å^3
• Polar Surface Area: 108.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.65
• LOG S: -2.4
• Polar Surface Area: 108.9 Å^2
• Rotatable Bonds: 7