3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)benzamide

• ChemBase ID: 532635
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: n1c(nc(c2c1CCC2)C)CCNC(=O)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C22H25N3O2/c1-15-18-8-5-9-19(18)25-20(24-15)11-13-23-21(26)17-7-4-6-16(14-17)10-12-22(2,3)27/h4,6-7,14,27H,5,8-9,11,13H2,1-3H3,(H,23,26)
• InChIKey: JLXZDWNCJVHZDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)benzamide
• Synonyms: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.673487
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7183013
• LogD (pH = 7.4): 2.7186346
• Log P: 2.718639
• Molar Refractivity: 104.0738 cm^3
• Polarizability: 39.769093 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.54
• LOG S: -3.16
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 6