4-(6-ethylpyrimidin-4-yl)-N-(4-oxo-4H-chromen-6-yl)piperazine-1-carboxamide

• ChemBase ID: 669676
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: C(=O)(N1CCN(c2cc(ncn2)CC)CC1)Nc1cc2c(=O)ccoc2cc1
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)C(=O)Nc1ccc2c(c1)c(=O)cco2
• InChI: InChI=1S/C20H21N5O3/c1-2-14-12-19(22-13-21-14)24-6-8-25(9-7-24)20(27)23-15-3-4-18-16(11-15)17(26)5-10-28-18/h3-5,10-13H,2,6-9H2,1H3,(H,23,27)
• InChIKey: JBIJBHWGTOKVFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-ethylpyrimidin-4-yl)-N-(4-oxo-4H-chromen-6-yl)piperazine-1-carboxamide
• IUPAC Traditional name: 4-(6-ethylpyrimidin-4-yl)-N-(4-oxochromen-6-yl)piperazine-1-carboxamide
• Synonyms: 4-(6-ethylpyrimidin-4-yl)-N-(4-oxo-4H-chromen-6-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.564724
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8111905
• LogD (pH = 7.4): 2.2520227
• Log P: 2.2620904
• Molar Refractivity: 107.366 cm^3
• Polarizability: 38.9967 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.86
• LOG S: -2.7
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 3