1-{[2-(benzylamino)pyrimidin-5-yl]methyl}azepan-4-ol

• ChemBase ID: 791300
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: c1(ncc(CN2CCC(O)CCC2)cn1)NCc1ccccc1
• Canonical SMILES: OC1CCCN(CC1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C18H24N4O/c23-17-7-4-9-22(10-8-17)14-16-12-20-18(21-13-16)19-11-15-5-2-1-3-6-15/h1-3,5-6,12-13,17,23H,4,7-11,14H2,(H,19,20,21)
• InChIKey: IKHJENOFPBDMNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(benzylamino)pyrimidin-5-yl]methyl}azepan-4-ol
• IUPAC Traditional name: 1-{[2-(benzylamino)pyrimidin-5-yl]methyl}azepan-4-ol
• Synonyms: 1-{[2-(benzylamino)pyrimidin-5-yl]methyl}azepan-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.525995
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.86711645
• LogD (pH = 7.4): 0.9054018
• Log P: 1.7025918
• Molar Refractivity: 94.3863 cm^3
• Polarizability: 35.418514 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.15
• LOG S: -1.45
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 5