3-{3-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 834384
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C21H25N5O2/c1-2-24-13-10-22-20(24)16-6-5-11-25(14-16)19(27)9-12-26-15-23-18-8-4-3-7-17(18)21(26)28/h3-4,7-8,10,13,15-16H,2,5-6,9,11-12,14H2,1H3
• InChIKey: PDCHDADKOGGWBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-{3-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-3-oxopropyl}quinazolin-4-one
• Synonyms: 3-{3-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6432862
• LogD (pH = 7.4): 1.2854298
• Log P: 1.3145118
• Molar Refractivity: 108.8787 cm^3
• Polarizability: 40.215076 Å^3
• Polar Surface Area: 70.8 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.23
• LOG S: -3.02
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 5