5-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 860458
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: c1(C(=O)N2C(C=CC2)CCCC)c(=O)[nH]c(nc1)C(C)C
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1cnc([nH]c1=O)C(C)C
• InChI: InChI=1S/C16H23N3O2/c1-4-5-7-12-8-6-9-19(12)16(21)13-10-17-14(11(2)3)18-15(13)20/h6,8,10-12H,4-5,7,9H2,1-3H3,(H,17,18,20)
• InChIKey: QDJMPNRFYYDMOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-(2-butyl-2,5-dihydropyrrole-1-carbonyl)-2-isopropyl-3H-pyrimidin-4-one
• Synonyms: 5-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-2-isopropylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.95204
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1458762
• LogD (pH = 7.4): 2.1353884
• Log P: 2.1460164
• Molar Refractivity: 82.7354 cm^3
• Polarizability: 31.406668 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.63
• LOG S: -2.7
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 5