1-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole

• ChemBase ID: 735419
• Molecular Formular: C19H22N8
• Molecular Mass: 362.43158
• Monoisotopic Mass: 362.19674274
• SMILES: c1(c2n(C(c3nc4n(c3)cccn4)CC)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: CCC(n1ccnc1c1nn2c(c1)CNCCC2)c1cn2c(n1)nccc2
• InChI: InChI=1S/C19H22N8/c1-2-17(16-13-25-8-4-6-22-19(25)23-16)26-10-7-21-18(26)15-11-14-12-20-5-3-9-27(14)24-15/h4,6-8,10-11,13,17,20H,2-3,5,9,12H2,1H3
• InChIKey: ZCEVKIIOTNBBQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• Synonyms: 2-[1-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)-1H-imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0596342
• LogD (pH = 7.4): -0.4340505
• Log P: 1.014998
• Molar Refractivity: 125.4043 cm^3
• Polarizability: 39.424828 Å^3
• Polar Surface Area: 77.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.38
• LOG S: -1.82
• Polar Surface Area: 77.86 Å^2
• Rotatable Bonds: 4