(4-{[2-(benzylamino)pyrimidin-5-yl]methyl}-1,4-oxazepan-6-yl)methanol

• ChemBase ID: 636023
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(ncc(CN2CC(COCC2)CO)cn1)NCc1ccccc1
• Canonical SMILES: OCC1COCCN(C1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C18H24N4O2/c23-13-17-12-22(6-7-24-14-17)11-16-9-20-18(21-10-16)19-8-15-4-2-1-3-5-15/h1-5,9-10,17,23H,6-8,11-14H2,(H,19,20,21)
• InChIKey: GJTUBQWTXMNBPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[2-(benzylamino)pyrimidin-5-yl]methyl}-1,4-oxazepan-6-yl)methanol
• IUPAC Traditional name: (4-{[2-(benzylamino)pyrimidin-5-yl]methyl}-1,4-oxazepan-6-yl)methanol
• Synonyms: (4-{[2-(benzylamino)pyrimidin-5-yl]methyl}-1,4-oxazepan-6-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.55102
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7110911
• LogD (pH = 7.4): 0.7911806
• Log P: 1.0123528
• Molar Refractivity: 95.9416 cm^3
• Polarizability: 36.107956 Å^3
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.28
• LOG S: -1.68
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 6