N-phenyl-5-[3-(phenylamino)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase ID: 645370
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)CC(Nc2ccccc2)CCC1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C22H23N5O/c28-21(17-14-23-22(24-15-17)26-19-10-5-2-6-11-19)27-13-7-12-20(16-27)25-18-8-3-1-4-9-18/h1-6,8-11,14-15,20,25H,7,12-13,16H2,(H,23,24,26)
• InChIKey: DFJZQZKSTFADTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-5-[3-(phenylamino)piperidine-1-carbonyl]pyrimidin-2-amine
• IUPAC Traditional name: N-phenyl-5-[3-(phenylamino)piperidine-1-carbonyl]pyrimidin-2-amine
• Synonyms: 5-[(3-anilino-1-piperidinyl)carbonyl]-N-phenyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.811412
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.157326
• LogD (pH = 7.4): 3.2058463
• Log P: 3.2065032
• Molar Refractivity: 111.5203 cm^3
• Polarizability: 41.32079 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.82
• LOG S: -3.48
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5