4-ethyl-3-{1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 607689
• Molecular Formular: C17H25N7O
• Molecular Mass: 343.4267
• Monoisotopic Mass: 343.21205846
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2nc(c3c(n2)CCC3)NC)CC1)CC
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CCC(CC1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C17H25N7O/c1-3-24-15(21-22-17(24)25)11-7-9-23(10-8-11)16-19-13-6-4-5-12(13)14(18-2)20-16/h11H,3-10H2,1-2H3,(H,22,25)(H,18,19,20)
• InChIKey: WMGBLCKDSJDNDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.509939
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5391996
• LogD (pH = 7.4): 1.8570142
• Log P: 2.1024845
• Molar Refractivity: 98.6107 cm^3
• Polarizability: 35.52459 Å^3
• Polar Surface Area: 85.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.09
• LOG S: -3.49
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 4