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

• ChemBase ID: 577917
• Molecular Formular: C14H20N6OS
• Molecular Mass: 320.4132
• Monoisotopic Mass: 320.14193029
• SMILES: c12n(nc(c1)CNc1nccs1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNc1nccs1)N(C)C
• InChI: InChI=1S/C14H20N6OS/c1-18(2)14(21)19-5-3-6-20-12(10-19)8-11(17-20)9-16-13-15-4-7-22-13/h4,7-8H,3,5-6,9-10H2,1-2H3,(H,15,16)
• InChIKey: YYWBXJCSABXKPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.091911
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.10265861
• LogD (pH = 7.4): 0.11326806
• Log P: 0.113405414
• Molar Refractivity: 97.9852 cm^3
• Polarizability: 32.04613 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.25
• LOG S: -3.06
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 3