3-(2-oxo-2-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}ethyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 621569
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)C(C)C)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C21H25N5O2/c1-14(2)18-11-19(24-23-18)15-7-9-25(10-8-15)20(27)12-26-13-22-17-6-4-3-5-16(17)21(26)28/h3-6,11,13-15H,7-10,12H2,1-2H3,(H,23,24)
• InChIKey: VFINTAPKAZWTSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}ethyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-{2-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}quinazolin-4-one
• Synonyms: 3-{2-[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.722625
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.857191
• LogD (pH = 7.4): 1.8590991
• Log P: 1.8591236
• Molar Refractivity: 109.7167 cm^3
• Polarizability: 40.20867 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.32
• LOG S: -3.95
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 4