N-[3-(azepan-1-yl)-2-hydroxypropyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase ID: 577399
• Molecular Formular: C15H24N4O3
• Molecular Mass: 308.37606
• Monoisotopic Mass: 308.18484065
• SMILES: c1(=O)n(CC(=O)NCC(CN2CCCCCC2)O)cccn1
• Canonical SMILES: OC(CN1CCCCCC1)CNC(=O)Cn1cccnc1=O
• InChI: InChI=1S/C15H24N4O3/c20-13(11-18-7-3-1-2-4-8-18)10-17-14(21)12-19-9-5-6-16-15(19)22/h5-6,9,13,20H,1-4,7-8,10-12H2,(H,17,21)
• InChIKey: TVTRNXOVGAOTQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(azepan-1-yl)-2-hydroxypropyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC Traditional name: N-[3-(azepan-1-yl)-2-hydroxypropyl]-2-(2-oxopyrimidin-1-yl)acetamide
• Synonyms: N-(3-azepan-1-yl-2-hydroxypropyl)-2-(2-oxopyrimidin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4508095
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.145547
• LogD (pH = 7.4): -2.6743348
• Log P: -0.84476924
• Molar Refractivity: 83.5036 cm^3
• Polarizability: 31.988174 Å^3
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.26
• LOG S: -2.98
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 6