2-({imidazo[2,1-b][1,3]thiazol-6-ylformamido}methyl)-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase ID: 582815
• Molecular Formular: C17H21N7O2S
• Molecular Mass: 387.45934
• Monoisotopic Mass: 387.14774395
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1cn2c(n1)scc2)N(C)C
• InChI: InChI=1S/C17H21N7O2S/c1-21(2)17(26)23-4-3-5-24-13(10-23)8-12(20-24)9-18-15(25)14-11-22-6-7-27-16(22)19-14/h6-8,11H,3-5,9-10H2,1-2H3,(H,18,25)
• InChIKey: UHPRGKJOUOOLIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({imidazo[2,1-b][1,3]thiazol-6-ylformamido}methyl)-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC Traditional name: 2-({imidazo[2,1-b][1,3]thiazol-6-ylformamido}methyl)-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• Synonyms: 2-{[(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)amino]methyl}-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.05541
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42230448
• LogD (pH = 7.4): -0.42224473
• Log P: -0.4222439
• Molar Refractivity: 124.1672 cm^3
• Polarizability: 37.680004 Å^3
• Polar Surface Area: 87.77 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: 1.32
• LOG S: -3.15
• Polar Surface Area: 87.77 Å^2
• Rotatable Bonds: 3