7-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-3-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 665345
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N1CC(c3ncc[nH]3)CCC1)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C18H19N5O2/c1-22-11-21-15-9-12(4-5-14(15)18(22)25)17(24)23-8-2-3-13(10-23)16-19-6-7-20-16/h4-7,9,11,13H,2-3,8,10H2,1H3,(H,19,20)
• InChIKey: RDZMYLQZSOMDGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-3-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-3-methylquinazolin-4-one
• Synonyms: 7-{[3-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-3-methyl-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0797465
• LogD (pH = 7.4): 0.6338841
• Log P: 0.67661464
• Molar Refractivity: 95.7056 cm^3
• Polarizability: 34.572243 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.14
• LOG S: -2.0
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 2