N-[2-(azepan-1-yl)-2-phenylethyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 438836
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C19H24N4O3/c24-17(15-12-21-19(26)22-18(15)25)20-13-16(14-8-4-3-5-9-14)23-10-6-1-2-7-11-23/h3-5,8-9,12,16H,1-2,6-7,10-11,13H2,(H,20,24)(H2,21,22,25,26)
• InChIKey: HUYLLIQENAXZLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)-2-phenylethyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)-2-phenylethyl]-2,4-dioxo-1,3-dihydropyrimidine-5-carboxamide
• Synonyms: N-(2-azepan-1-yl-2-phenylethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.264736
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9277421
• LogD (pH = 7.4): -0.32205465
• Log P: 0.66203386
• Molar Refractivity: 97.8074 cm^3
• Polarizability: 37.733276 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.48
• LOG S: -3.06
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 5