4-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperazin-1-yl)quinazoline

• ChemBase ID: 614863
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: c1(C(=O)N2CCN(c3c4c(ncn3)cccc4)CC2)c2n(nc1)CCCC2
• Canonical SMILES: O=C(c1cnn2c1CCCC2)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C20H22N6O/c27-20(16-13-23-26-8-4-3-7-18(16)26)25-11-9-24(10-12-25)19-15-5-1-2-6-17(15)21-14-22-19/h1-2,5-6,13-14H,3-4,7-12H2
• InChIKey: VXYHSAJGIHSIEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperazin-1-yl)quinazoline
• IUPAC Traditional name: 4-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperazin-1-yl)quinazoline
• Synonyms: 4-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)-1-piperazinyl]quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.110218
• LogD (pH = 7.4): 2.1758258
• Log P: 2.1767318
• Molar Refractivity: 115.9809 cm^3
• Polarizability: 39.539 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.54
• LOG S: -2.3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2