2-(4-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}phenyl)-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one

• ChemBase ID: 370395
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: [nH]1c(nc2c(c1=O)CCC2)c1ccc(CN2C(c3ncccc3)CCC2)cc1
• Canonical SMILES: O=c1[nH]c(nc2c1CCC2)c1ccc(cc1)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C23H24N4O/c28-23-18-5-3-7-19(18)25-22(26-23)17-11-9-16(10-12-17)15-27-14-4-8-21(27)20-6-1-2-13-24-20/h1-2,6,9-13,21H,3-5,7-8,14-15H2,(H,25,26,28)
• InChIKey: QKDCMUXGMNYRIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}phenyl)-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• IUPAC Traditional name: 2-(4-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}phenyl)-3H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• Synonyms: 2-{4-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]phenyl}-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.042579
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.885938
• LogD (pH = 7.4): 2.6043139
• Log P: 2.907255
• Molar Refractivity: 110.6807 cm^3
• Polarizability: 42.144226 Å^3
• Polar Surface Area: 57.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.55
• LOG S: -2.79
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4