3-(2-amino-1,3-thiazol-4-yl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}propanamide

• ChemBase ID: 581602
• Molecular Formular: C18H28N6OS
• Molecular Mass: 376.51952
• Monoisotopic Mass: 376.20453055
• SMILES: c12n(nc(c1)CNC(=O)CCc1nc(sc1)N)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)CCc1csc(n1)N)C
• InChI: InChI=1S/C18H28N6OS/c1-13(2)10-23-6-3-7-24-16(11-23)8-15(22-24)9-20-17(25)5-4-14-12-26-18(19)21-14/h8,12-13H,3-7,9-11H2,1-2H3,(H2,19,21)(H,20,25)
• InChIKey: QJGXIOIGSMFZSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.207778
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8376707
• LogD (pH = 7.4): -0.023981187
• Log P: 1.08827
• Molar Refractivity: 115.6984 cm^3
• Polarizability: 39.67774 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.35
• LOG S: -3.55
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 7