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

• ChemBase ID: 410271
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: n1nn(cc1c1ccc(NC(=O)C)cc1)CCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nnn(c1)CCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C20H22N6O/c1-13-17-4-3-5-18(17)23-20(21-13)10-11-26-12-19(24-25-26)15-6-8-16(9-7-15)22-14(2)27/h6-9,12H,3-5,10-11H2,1-2H3,(H,22,27)
• InChIKey: PLMHOWHLOMXAAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.910905
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.719129
• LogD (pH = 7.4): 2.7230227
• Log P: 2.7230728
• Molar Refractivity: 115.4815 cm^3
• Polarizability: 39.823143 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.16
• LOG S: -3.69
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5