2-{[(3-aminothiophen-2-yl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase ID: 313516
• Molecular Formular: C16H22N6O2S
• Molecular Mass: 362.44988
• Monoisotopic Mass: 362.15249497
• SMILES: c12n(nc(c1)CNC(=O)c1c(ccs1)N)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1sccc1N)N(C)C
• InChI: InChI=1S/C16H22N6O2S/c1-20(2)16(24)21-5-3-6-22-12(10-21)8-11(19-22)9-18-15(23)14-13(17)4-7-25-14/h4,7-8H,3,5-6,9-10,17H2,1-2H3,(H,18,23)
• InChIKey: IIYVLLHNZUKQGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-aminothiophen-2-yl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC Traditional name: 2-{[(3-aminothiophen-2-yl)formamido]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• Synonyms: 2-({[(3-amino-2-thienyl)carbonyl]amino}methyl)-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.222355
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1058279
• LogD (pH = 7.4): 0.10585592
• Log P: 0.105856284
• Molar Refractivity: 108.6751 cm^3
• Polarizability: 35.78862 Å^3
• Polar Surface Area: 96.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.44
• LOG S: -2.22
• Polar Surface Area: 96.49 Å^2
• Rotatable Bonds: 3