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

• ChemBase ID: 834017
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: n1(c2cc(C(=O)NCCc3nc4c(c(n3)C)CCC4)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C19H20N6O/c1-13-16-6-3-7-17(16)24-18(23-13)8-9-20-19(26)14-4-2-5-15(10-14)25-11-21-22-12-25/h2,4-5,10-12H,3,6-9H2,1H3,(H,20,26)
• InChIKey: DPCPSXYXPGOUIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.224816
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1121411
• LogD (pH = 7.4): 1.1126086
• Log P: 1.1126145
• Molar Refractivity: 110.7336 cm^3
• Polarizability: 37.259163 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: 1.59
• LOG S: -3.1
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5