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

• ChemBase ID: 562633
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCC2CC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NCC1CC1
• InChI: InChI=1S/C23H28N4O/c28-23(24-14-16-11-12-16)18-8-5-13-27(15-18)22-19-9-4-10-20(19)25-21(26-22)17-6-2-1-3-7-17/h1-3,6-7,16,18H,4-5,8-15H2,(H,24,28)
• InChIKey: LIUIGJJFRDVZLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.594989
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.114757
• LogD (pH = 7.4): 4.498987
• Log P: 4.5069866
• Molar Refractivity: 122.2217 cm^3
• Polarizability: 42.758152 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.35
• LOG S: -6.17
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5