4-({5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}amino)-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 669443
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: N1(C(=O)CC(Nc2c3c(ncn2)CCC3)C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C1CC(CN1Cc1cccc2c1cccc2)Nc1ncnc2c1CCC2
• InChI: InChI=1S/C22H22N4O/c27-21-11-17(25-22-19-9-4-10-20(19)23-14-24-22)13-26(21)12-16-7-3-6-15-5-1-2-8-18(15)16/h1-3,5-8,14,17H,4,9-13H2,(H,23,24,25)
• InChIKey: SSINAFYBKRSPAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}amino)-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-ylamino}-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• Synonyms: 4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-1-(1-naphthylmethyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.981153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5944912
• LogD (pH = 7.4): 2.9490166
• Log P: 2.95617
• Molar Refractivity: 106.8506 cm^3
• Polarizability: 41.113117 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.46
• LOG S: -4.77
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4