N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-(piperidin-3-yl)benzamide

• ChemBase ID: 464725
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: n1c(nc(c2c1CCC2)C)CCNC(=O)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C22H28N4O/c1-15-19-8-3-9-20(19)26-21(25-15)10-12-24-22(27)17-6-2-5-16(13-17)18-7-4-11-23-14-18/h2,5-6,13,18,23H,3-4,7-12,14H2,1H3,(H,24,27)
• InChIKey: RIEFJZUABVMDCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-(piperidin-3-yl)benzamide
• Synonyms: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.008306
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.68078256
• LogD (pH = 7.4): 0.16115417
• Log P: 2.6543293
• Molar Refractivity: 107.913 cm^3
• Polarizability: 40.977196 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.81
• LOG S: -4.26
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5