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

• ChemBase ID: 455228
• Molecular Formular: C27H31N5O
• Molecular Mass: 441.56794
• Monoisotopic Mass: 441.25286064
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)N(Cc2ncccc2C)C)CCC1
• Canonical SMILES: CN(C(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)Cc1ncccc1C
• InChI: InChI=1S/C27H31N5O/c1-19-9-7-15-28-24(19)18-31(2)27(33)21-12-8-16-32(17-21)26-22-13-6-14-23(22)29-25(30-26)20-10-4-3-5-11-20/h3-5,7,9-11,15,21H,6,8,12-14,16-18H2,1-2H3
• InChIKey: LUAZQHLGCBXERU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.6899395
• LogD (pH = 7.4): 5.131324
• Log P: 5.1401052
• Molar Refractivity: 142.1511 cm^3
• Polarizability: 50.26769 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.44
• LOG S: -5.98
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5