2-[4-(azepan-1-ylmethyl)phenyl]-6-(pyridin-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 626421
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: n1c([nH]c(=O)cc1c1ncccc1)c1ccc(CN2CCCCCC2)cc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1ccc(cc1)CN1CCCCCC1)c1ccccn1
• InChI: InChI=1S/C22H24N4O/c27-21-15-20(19-7-3-4-12-23-19)24-22(25-21)18-10-8-17(9-11-18)16-26-13-5-1-2-6-14-26/h3-4,7-12,15H,1-2,5-6,13-14,16H2,(H,24,25,27)
• InChIKey: NTLLXTYBFHRZSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(azepan-1-ylmethyl)phenyl]-6-(pyridin-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-[4-(azepan-1-ylmethyl)phenyl]-6-(pyridin-2-yl)-3H-pyrimidin-4-one
• Synonyms: 2-[4-(1-azepanylmethyl)phenyl]-6-(2-pyridinyl)-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.837461
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32829234
• LogD (pH = 7.4): 0.976413
• Log P: 2.178525
• Molar Refractivity: 108.4601 cm^3
• Polarizability: 41.10606 Å^3
• Polar Surface Area: 57.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.33
• LOG S: -4.67
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4