5-(4-phenylazepane-1-carbonyl)-2-(pyridin-3-yl)pyrimidin-4-ol

• ChemBase ID: 329342
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(C(=O)N2CCC(c3ccccc3)CCC2)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCCC(CC1)c1ccccc1)c1cccnc1
• InChI: InChI=1S/C22H22N4O2/c27-21-19(15-24-20(25-21)18-8-4-11-23-14-18)22(28)26-12-5-9-17(10-13-26)16-6-2-1-3-7-16/h1-4,6-8,11,14-15,17H,5,9-10,12-13H2,(H,24,25,27)
• InChIKey: DWCZAKTZKZJSDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-phenylazepane-1-carbonyl)-2-(pyridin-3-yl)pyrimidin-4-ol
• IUPAC Traditional name: 5-(4-phenylazepane-1-carbonyl)-2-(pyridin-3-yl)pyrimidin-4-ol
• Synonyms: 5-[(4-phenylazepan-1-yl)carbonyl]-2-pyridin-3-ylpyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.742924
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.08272
• LogD (pH = 7.4): 4.0904016
• Log P: 4.0906963
• Molar Refractivity: 118.5293 cm^3
• Polarizability: 41.280293 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.53
• LOG S: -4.09
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 3