2-(azepan-1-yl)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]acetamide

• ChemBase ID: 320916
• Molecular Formular: C15H24N4O2
• Molecular Mass: 292.37666
• Monoisotopic Mass: 292.18992603
• SMILES: n1c(cc(nc1C)CCNC(=O)CN1CCCCCC1)O
• Canonical SMILES: O=C(CN1CCCCCC1)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C15H24N4O2/c1-12-17-13(10-14(20)18-12)6-7-16-15(21)11-19-8-4-2-3-5-9-19/h10H,2-9,11H2,1H3,(H,16,21)(H,17,18,20)
• InChIKey: ZFVWBRDFNYVWDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(azepan-1-yl)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]acetamide
• Synonyms: 2-azepan-1-yl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.010128
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2991668
• LogD (pH = 7.4): 0.49160048
• Log P: 1.3669244
• Molar Refractivity: 81.9075 cm^3
• Polarizability: 31.342512 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: 1.97
• LOG S: -3.02
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5