6-methyl-5-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]quinoline

• ChemBase ID: 553177
• Molecular Formular: C21H22N6
• Molecular Mass: 358.43958
• Monoisotopic Mass: 358.19059473
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2c3c(nccc3)ccc2C)ccn1
• Canonical SMILES: Cc1ccc2c(c1Cn1ccnc1c1nn3c(c1)CNCCC3)cccn2
• InChI: InChI=1S/C21H22N6/c1-15-5-6-19-17(4-2-8-23-19)18(15)14-26-11-9-24-21(26)20-12-16-13-22-7-3-10-27(16)25-20/h2,4-6,8-9,11-12,22H,3,7,10,13-14H2,1H3
• InChIKey: YPXOVHMPXRMTIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]quinoline
• IUPAC Traditional name: 6-methyl-5-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)methyl]quinoline
• Synonyms: 2-{1-[(6-methyl-5-quinolinyl)methyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48503062
• LogD (pH = 7.4): 1.2288598
• Log P: 2.6792665
• Molar Refractivity: 127.1395 cm^3
• Polarizability: 42.084743 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.88
• LOG S: -1.56
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 3