2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)acetamide

• ChemBase ID: 427497
• Molecular Formular: C25H33N5O3
• Molecular Mass: 451.56122
• Monoisotopic Mass: 451.25833994
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nc2c(c(n1)C)CCC2)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C25H33N5O3/c1-3-33-19-9-7-18(8-10-19)16-30-14-13-27-25(32)22(30)15-24(31)26-12-11-23-28-17(2)20-5-4-6-21(20)29-23/h7-10,22H,3-6,11-16H2,1-2H3,(H,26,31)(H,27,32)
• InChIKey: HVVGLTOJUXKOGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)acetamide
• IUPAC Traditional name: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)acetamide
• Synonyms: 2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.530207
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.93731046
• LogD (pH = 7.4): 1.6958088
• Log P: 1.7228793
• Molar Refractivity: 126.4311 cm^3
• Polarizability: 48.68973 Å^3
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.5
• LOG S: -3.33
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 7