4-(hydroxymethyl)-1-(6-methyl-2-propylpyrimidin-4-yl)azepan-4-ol

• ChemBase ID: 575791
• Molecular Formular: C15H25N3O2
• Molecular Mass: 279.3779
• Monoisotopic Mass: 279.19467706
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(O)(CO)CCC1
• Canonical SMILES: CCCc1nc(C)cc(n1)N1CCCC(CC1)(O)CO
• InChI: InChI=1S/C15H25N3O2/c1-3-5-13-16-12(2)10-14(17-13)18-8-4-6-15(20,11-19)7-9-18/h10,19-20H,3-9,11H2,1-2H3
• InChIKey: YGINNBDFKDZVIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-1-(6-methyl-2-propylpyrimidin-4-yl)azepan-4-ol
• IUPAC Traditional name: 4-(hydroxymethyl)-1-(6-methyl-2-propylpyrimidin-4-yl)azepan-4-ol
• Synonyms: 4-(hydroxymethyl)-1-(6-methyl-2-propyl-4-pyrimidinyl)-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.835863
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2977033
• LogD (pH = 7.4): 1.4855026
• Log P: 1.583545
• Molar Refractivity: 80.459 cm^3
• Polarizability: 30.294418 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.98
• LOG S: -2.08
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 4