1-(2-methyl-5-{4-[(pyridin-2-yl)amino]piperidine-1-carbonyl}phenyl)imidazolidin-2-one

• ChemBase ID: 706776
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCC(Nc3ncccc3)CC2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N1CCC(CC1)Nc1ccccn1
• InChI: InChI=1S/C21H25N5O2/c1-15-5-6-16(14-18(15)26-13-10-23-21(26)28)20(27)25-11-7-17(8-12-25)24-19-4-2-3-9-22-19/h2-6,9,14,17H,7-8,10-13H2,1H3,(H,22,24)(H,23,28)
• InChIKey: BUEDUQSAHJRWES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-5-{4-[(pyridin-2-yl)amino]piperidine-1-carbonyl}phenyl)imidazolidin-2-one
• IUPAC Traditional name: 1-{2-methyl-5-[4-(pyridin-2-ylamino)piperidine-1-carbonyl]phenyl}imidazolidin-2-one
• Synonyms: 1-(2-methyl-5-{[4-(2-pyridinylamino)-1-piperidinyl]carbonyl}phenyl)-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.584643
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.27572212
• LogD (pH = 7.4): 1.2020139
• Log P: 1.2644874
• Molar Refractivity: 109.4257 cm^3
• Polarizability: 40.37615 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.39
• LOG S: -2.3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 4