N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide

• ChemBase ID: 706750
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(n(ncc1)C(CC)C)NC(=O)CCn1c(=O)c2c(nc1)cccc2
• Canonical SMILES: CCC(n1nccc1NC(=O)CCn1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C18H21N5O2/c1-3-13(2)23-16(8-10-20-23)21-17(24)9-11-22-12-19-15-7-5-4-6-14(15)18(22)25/h4-8,10,12-13H,3,9,11H2,1-2H3,(H,21,24)
• InChIKey: NOXGDHLWTINCQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide
• IUPAC Traditional name: 3-(4-oxoquinazolin-3-yl)-N-[2-(sec-butyl)pyrazol-3-yl]propanamide
• Synonyms: N-(1-sec-butyl-1H-pyrazol-5-yl)-3-(4-oxoquinazolin-3(4H)-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.496554
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9082924
• LogD (pH = 7.4): 1.9107406
• Log P: 1.9107722
• Molar Refractivity: 108.7055 cm^3
• Polarizability: 35.41201 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.77
• LOG S: -3.19
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 6