N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 475440
• Molecular Formular: C17H27N5O3
• Molecular Mass: 349.42798
• Monoisotopic Mass: 349.21138975
• SMILES: C1(C(=O)NCCN1CCC(C)C)CC(=O)NCCc1cc(ncn1)O
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)NCCc1ncnc(c1)O)C
• InChI: InChI=1S/C17H27N5O3/c1-12(2)4-7-22-8-6-19-17(25)14(22)10-16(24)18-5-3-13-9-15(23)21-11-20-13/h9,11-12,14H,3-8,10H2,1-2H3,(H,18,24)(H,19,25)(H,20,21,23)
• InChIKey: MKUFTBPJFNERHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-[2-(6-hydroxy-4-pyrimidinyl)ethyl]-2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.726809
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.673394
• LogD (pH = 7.4): -0.05353227
• Log P: 0.27830476
• Molar Refractivity: 94.2415 cm^3
• Polarizability: 36.339985 Å^3
• Polar Surface Area: 107.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.55
• LOG S: -1.73
• Polar Surface Area: 107.45 Å^2
• Rotatable Bonds: 8