4-(4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazin-1-yl)quinazoline

• ChemBase ID: 497055
• Molecular Formular: C20H19N7O
• Molecular Mass: 373.41116
• Monoisotopic Mass: 373.16510826
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CCN(c2c3c(ncn2)cccc3)CC1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C20H19N7O/c1-14-16(12-21-18-6-7-24-27(14)18)20(28)26-10-8-25(9-11-26)19-15-4-2-3-5-17(15)22-13-23-19/h2-7,12-13H,8-11H2,1H3
• InChIKey: XALMZODPJYPRDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazin-1-yl)quinazoline
• IUPAC Traditional name: 4-(4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazin-1-yl)quinazoline
• Synonyms: 4-{4-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-1-piperazinyl}quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8685263
• LogD (pH = 7.4): 1.9341344
• Log P: 1.9350404
• Molar Refractivity: 117.3997 cm^3
• Polarizability: 40.07411 Å^3
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.35
• LOG S: -4.64
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 2