2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1H-imidazole

• ChemBase ID: 569739
• Molecular Formular: C18H23N7S
• Molecular Mass: 369.48712
• Monoisotopic Mass: 369.17356477
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCc1n2c(=NCCC2)sc1
• Canonical SMILES: C1CCn2c(CN1)cc(n2)c1nccn1CCc1csc2=NCCCn12
• InChI: InChI=1S/C18H23N7S/c1-4-19-12-15-11-16(22-25(15)8-1)17-20-6-10-23(17)9-3-14-13-26-18-21-5-2-7-24(14)18/h6,10-11,13,19H,1-5,7-9,12H2
• InChIKey: CEGNYNIKKIHJCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1H-imidazole
• IUPAC Traditional name: 2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)imidazole
• Synonyms: 2-{1-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-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): -3.9826503
• LogD (pH = 7.4): -1.0970896
• Log P: 0.4673413
• Molar Refractivity: 127.6077 cm^3
• Polarizability: 40.212845 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.57
• LOG S: -2.72
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 4