N-phenyl-5-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)pyridin-2-amine

• ChemBase ID: 577589
• Molecular Formular: C21H21N7
• Molecular Mass: 371.43834
• Monoisotopic Mass: 371.18584371
• SMILES: c1(c2n(c3cnc(Nc4ccccc4)cc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1c1ccc(nc1)Nc1ccccc1
• InChI: InChI=1S/C21H21N7/c1-2-5-16(6-3-1)25-20-8-7-17(15-24-20)27-12-10-23-21(27)19-13-18-14-22-9-4-11-28(18)26-19/h1-3,5-8,10,12-13,15,22H,4,9,11,14H2,(H,24,25)
• InChIKey: KRQOXNCRSLXPTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-5-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)pyridin-2-amine
• IUPAC Traditional name: N-phenyl-5-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)pyridin-2-amine
• Synonyms: N-phenyl-5-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.175558
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.41464978
• LogD (pH = 7.4): 1.3084855
• Log P: 2.7583866
• Molar Refractivity: 140.3041 cm^3
• Polarizability: 42.43405 Å^3
• Polar Surface Area: 72.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.03
• LOG S: -2.63
• Polar Surface Area: 72.59 Å^2
• Rotatable Bonds: 4