N-[2-(azepan-1-yl)-2-phenylethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 581512
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCC(N1CCCCCC1)c1ccccc1)C
• Canonical SMILES: O=c1cc(C(=O)NCC(c2ccccc2)N2CCCCCC2)n(c(=O)n1C)C
• InChI: InChI=1S/C21H28N4O3/c1-23-17(14-19(26)24(2)21(23)28)20(27)22-15-18(16-10-6-5-7-11-16)25-12-8-3-4-9-13-25/h5-7,10-11,14,18H,3-4,8-9,12-13,15H2,1-2H3,(H,22,27)
• InChIKey: GDATVGJZJSUONV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)-2-phenylethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)-2-phenylethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• Synonyms: N-[2-(1-azepanyl)-2-phenylethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.300846
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4061075
• LogD (pH = 7.4): 0.23620772
• Log P: 1.7342405
• Molar Refractivity: 108.8318 cm^3
• Polarizability: 41.409428 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.58
• LOG S: -4.21
• Polar Surface Area: 76.34 Å^2
• Rotatable Bonds: 5