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

• ChemBase ID: 412944
• Molecular Formular: C25H30N6O
• Molecular Mass: 430.5453
• Monoisotopic Mass: 430.24810961
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N(Cc2nc(c[nH]2)C)C)CC1
• Canonical SMILES: O=C(N(Cc1[nH]cc(n1)C)C)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C25H30N6O/c1-17-15-26-22(27-17)16-30(2)25(32)19-11-13-31(14-12-19)24-20-9-6-10-21(20)28-23(29-24)18-7-4-3-5-8-18/h3-5,7-8,15,19H,6,9-14,16H2,1-2H3,(H,26,27)
• InChIKey: MAOKRDBDFZFFCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.999558
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7422705
• LogD (pH = 7.4): 3.752686
• Log P: 3.7802026
• Molar Refractivity: 136.8163 cm^3
• Polarizability: 47.97176 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.64
• LOG S: -6.33
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 5