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

• ChemBase ID: 662998
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)CCn1cccn1)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C20H23N5O2/c26-19(14-24-15-21-18-5-2-1-4-17(18)20(24)27)23-11-6-16(7-12-23)8-13-25-10-3-9-22-25/h1-5,9-10,15-16H,6-8,11-14H2
• InChIKey: HRSHRSDSTVUKQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(2-oxo-2-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)quinazolin-4-one
• Synonyms: 3-(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}ethyl)-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.239185
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1304935
• LogD (pH = 7.4): 1.1317528
• Log P: 1.131769
• Molar Refractivity: 115.4167 cm^3
• Polarizability: 38.373695 Å^3
• Polar Surface Area: 70.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.25
• LOG S: -2.93
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 5