1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(hydroxymethyl)azepan-4-ol

• ChemBase ID: 474715
• Molecular Formular: C14H23N3O2
• Molecular Mass: 265.35132
• Monoisotopic Mass: 265.17902699
• SMILES: c1(nc(c(cn1)C)CC)N1CCC(O)(CO)CCC1
• Canonical SMILES: CCc1nc(ncc1C)N1CCCC(CC1)(O)CO
• InChI: InChI=1S/C14H23N3O2/c1-3-12-11(2)9-15-13(16-12)17-7-4-5-14(19,10-18)6-8-17/h9,18-19H,3-8,10H2,1-2H3
• InChIKey: IHCMNBRLOLBTGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(hydroxymethyl)azepan-4-ol
• IUPAC Traditional name: 1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(hydroxymethyl)azepan-4-ol
• Synonyms: 1-(4-ethyl-5-methyl-2-pyrimidinyl)-4-(hydroxymethyl)-4-azepanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.57
• LOG S: -2.48
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 75.9073 cm^3
• Polarizability: 28.46092 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.835808
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2421811
• LogD (pH = 7.4): 1.2508696
• Log P: 1.2509817