N-(1,3-dihydroxypropan-2-yl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide

• ChemBase ID: 402677
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NC(CO)CO)CC1
• Canonical SMILES: OCC(NC(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)CO
• InChI: InChI=1S/C22H28N4O3/c27-13-17(14-28)23-22(29)16-9-11-26(12-10-16)21-18-7-4-8-19(18)24-20(25-21)15-5-2-1-3-6-15/h1-3,5-6,16-17,27-28H,4,7-14H2,(H,23,29)
• InChIKey: YIFVLDGZMJITAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dihydroxypropan-2-yl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide
• IUPAC Traditional name: N-(1,3-dihydroxypropan-2-yl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide
• Synonyms: N-[2-hydroxy-1-(hydroxymethyl)ethyl]-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.325218
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.8881575
• LogD (pH = 7.4): 2.2762876
• Log P: 2.2844079
• Molar Refractivity: 122.6885 cm^3
• Polarizability: 42.88345 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.49
• LOG S: -3.36
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 6