N-{[1-(dimethylamino)cycloheptyl]methyl}-4-hydroxy-2-phenylpyrimidine-5-carboxamide

• ChemBase ID: 749366
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n1c(c(C(=O)NCC2(N(C)C)CCCCCC2)cnc1c1ccccc1)O
• Canonical SMILES: CN(C1(CCCCCC1)CNC(=O)c1cnc(nc1O)c1ccccc1)C
• InChI: InChI=1S/C21H28N4O2/c1-25(2)21(12-8-3-4-9-13-21)15-23-19(26)17-14-22-18(24-20(17)27)16-10-6-5-7-11-16/h5-7,10-11,14H,3-4,8-9,12-13,15H2,1-2H3,(H,23,26)(H,22,24,27)
• InChIKey: JMFMHPNJBRNARR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(dimethylamino)cycloheptyl]methyl}-4-hydroxy-2-phenylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-{[1-(dimethylamino)cycloheptyl]methyl}-4-hydroxy-2-phenylpyrimidine-5-carboxamide
• Synonyms: N-{[1-(dimethylamino)cycloheptyl]methyl}-4-hydroxy-2-phenylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.817059
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8265102
• LogD (pH = 7.4): 2.1702402
• Log P: 4.132461
• Molar Refractivity: 117.9268 cm^3
• Polarizability: 41.473866 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.71
• LOG S: -5.05
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5