N-[2-(azepan-1-yl)ethyl]-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-ethylacetamide

• ChemBase ID: 842675
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N(CCN1CCCCCC1)CC
• Canonical SMILES: CCN(C(=O)Cc1c(C)nc([nH]c1=O)C)CCN1CCCCCC1
• InChI: InChI=1S/C18H30N4O2/c1-4-22(12-11-21-9-7-5-6-8-10-21)17(23)13-16-14(2)19-15(3)20-18(16)24/h4-13H2,1-3H3,(H,19,20,24)
• InChIKey: ALOAIMXFMVSHLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)ethyl]-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-ethylacetamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)ethyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-ethylacetamide
• Synonyms: N-(2-azepan-1-ylethyl)-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-ethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.452571
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7053552
• LogD (pH = 7.4): -1.1453259
• Log P: 0.020305445
• Molar Refractivity: 96.9186 cm^3
• Polarizability: 36.8568 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.45
• LOG S: -2.88
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 6