N-[2-(dimethylamino)ethyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide

• ChemBase ID: 631050
• Molecular Formular: C23H31N5O
• Molecular Mass: 393.52514
• Monoisotopic Mass: 393.25286064
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCCN(C)C)CCC1
• Canonical SMILES: CN(CCNC(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)C
• InChI: InChI=1S/C23H31N5O/c1-27(2)15-13-24-23(29)18-10-7-14-28(16-18)22-19-11-6-12-20(19)25-21(26-22)17-8-4-3-5-9-17/h3-5,8-9,18H,6-7,10-16H2,1-2H3,(H,24,29)
• InChIKey: VQTONSCHSMQMJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.6449585
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.44399074
• LogD (pH = 7.4): 2.6062632
• Log P: 3.7543945
• Molar Refractivity: 128.2988 cm^3
• Polarizability: 45.01597 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.39
• LOG S: -4.11
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6