4-(2-methylpyrrolidine-1-carbonyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine

• ChemBase ID: 437108
• Molecular Formular: C24H30N4O
• Molecular Mass: 390.5212
• Monoisotopic Mass: 390.2419616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N2C(CCC2)C)CC1
• Canonical SMILES: CC1CCCN1C(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H30N4O/c1-17-7-6-14-28(17)24(29)19-12-15-27(16-13-19)23-20-10-5-11-21(20)25-22(26-23)18-8-3-2-4-9-18/h2-4,8-9,17,19H,5-7,10-16H2,1H3
• InChIKey: MPJCNEMILCZASW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylpyrrolidine-1-carbonyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine
• IUPAC Traditional name: 4-(2-methylpyrrolidine-1-carbonyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine
• Synonyms: 4-{4-[(2-methylpyrrolidin-1-yl)carbonyl]piperidin-1-yl}-2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2326264
• LogD (pH = 7.4): 4.620624
• Log P: 4.628742
• Molar Refractivity: 127.2902 cm^3
• Polarizability: 44.601997 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.91
• LOG S: -5.39
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3