4-(4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperazin-1-yl)quinazoline

• ChemBase ID: 332705
• Molecular Formular: C18H16N8O
• Molecular Mass: 360.37264
• Monoisotopic Mass: 360.14470717
• SMILES: c12n(nnn1)ccc(C(=O)N1CCN(c3c4c(ncn3)cccc4)CC1)c2
• Canonical SMILES: O=C(c1ccn2c(c1)nnn2)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C18H16N8O/c27-18(13-5-6-26-16(11-13)21-22-23-26)25-9-7-24(8-10-25)17-14-3-1-2-4-15(14)19-12-20-17/h1-6,11-12H,7-10H2
• InChIKey: AGKRCCJFSDJCAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperazin-1-yl)quinazoline
• IUPAC Traditional name: 4-(4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperazin-1-yl)quinazoline
• Synonyms: 4-[4-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)-1-piperazinyl]quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.8189633
• LogD (pH = 7.4): 1.8845335
• Log P: 1.885439
• Molar Refractivity: 112.6272 cm^3
• Polarizability: 37.465862 Å^3
• Polar Surface Area: 92.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.8
• LOG S: -3.56
• Polar Surface Area: 92.41 Å^2
• Rotatable Bonds: 2