4-(5-methylpyridin-2-yl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-ol

• ChemBase ID: 320405
• Molecular Formular: C24H26N4O
• Molecular Mass: 386.48944
• Monoisotopic Mass: 386.21066147
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H26N4O/c1-17-10-11-21(25-16-17)24(29)12-14-28(15-13-24)23-19-8-5-9-20(19)26-22(27-23)18-6-3-2-4-7-18/h2-4,6-7,10-11,16,29H,5,8-9,12-15H2,1H3
• InChIKey: BBAJYYGKMYGMFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methylpyridin-2-yl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-ol
• IUPAC Traditional name: 4-(5-methylpyridin-2-yl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-ol
• Synonyms: 4-(5-methylpyridin-2-yl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.397721
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.1177516
• LogD (pH = 7.4): 4.6215935
• Log P: 4.631413
• Molar Refractivity: 126.0717 cm^3
• Polarizability: 44.154175 Å^3
• Polar Surface Area: 62.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.35
• LOG S: -4.88
• Polar Surface Area: 62.14 Å^2
• Rotatable Bonds: 3