3-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 694294
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H26N4O2/c1-16(2)17-8-10-18(11-9-17)25-19-6-5-12-26(15-19)22(28)20-14-24-21-7-3-4-13-27(21)23(20)29/h3-4,7-11,13-14,16,19,25H,5-6,12,15H2,1-2H3
• InChIKey: OSYQOZHXJKCMLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-{3-[(4-isopropylphenyl)amino]piperidine-1-carbonyl}pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-({3-[(4-isopropylphenyl)amino]-1-piperidinyl}carbonyl)-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 2.19
• LOG S: -5.59
• Polar Surface Area: 66.71 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6877193
• LogD (pH = 7.4): 2.7499375
• Log P: 2.7507915
• Molar Refractivity: 116.3038 cm^3
• Polarizability: 42.93006 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 4