N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-4-(piperidin-1-yl)butanamide

• ChemBase ID: 523575
• Molecular Formular: C15H25N5O2
• Molecular Mass: 307.3913
• Monoisotopic Mass: 307.20082507
• SMILES: n1c(nc(cc1N)O)CCNC(=O)CCCN1CCCCC1
• Canonical SMILES: O=C(NCCc1nc(N)cc(n1)O)CCCN1CCCCC1
• InChI: InChI=1S/C15H25N5O2/c16-12-11-15(22)19-13(18-12)6-7-17-14(21)5-4-10-20-8-2-1-3-9-20/h11H,1-10H2,(H,17,21)(H3,16,18,19,22)
• InChIKey: UDODRXURMGWIHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-4-(piperidin-1-yl)butanamide
• IUPAC Traditional name: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-4-(piperidin-1-yl)butanamide
• Synonyms: N-[2-(4-amino-6-hydroxy-2-pyrimidinyl)ethyl]-4-(1-piperidinyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.101207
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.4311726
• LogD (pH = 7.4): -1.0467563
• Log P: 1.0566995
• Molar Refractivity: 87.1833 cm^3
• Polarizability: 32.564945 Å^3
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.05
• LOG S: -2.71
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 7