N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-ethylpyridine-4-carboxamide

• ChemBase ID: 823018
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c12n(nc(c1)CNC(=O)c1cc(ncc1)CC)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: CCc1nccc(c1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C19H26N6O2/c1-4-15-10-14(6-7-20-15)18(26)21-12-16-11-17-13-24(19(27)23(2)3)8-5-9-25(17)22-16/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3,(H,21,26)
• InChIKey: GATXYFBUSGUMDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.077307
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.02474608
• LogD (pH = 7.4): -0.0140044335
• Log P: -0.013865548
• Molar Refractivity: 114.1463 cm^3
• Polarizability: 38.644257 Å^3
• Polar Surface Area: 83.36 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: -2.39
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 4