N-[2-(dimethylamino)ethyl]-5-(4-methylpyridine-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 486196
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(ccnc1)C)CCC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1cnccc1C)C
• InChI: InChI=1S/C19H26N6O2/c1-14-5-6-20-12-16(14)19(27)24-8-4-9-25-15(13-24)11-17(22-25)18(26)21-7-10-23(2)3/h5-6,11-12H,4,7-10,13H2,1-3H3,(H,21,26)
• InChIKey: NUBYHTMMFDTDEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-5-(4-methylpyridine-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-5-(4-methylpyridine-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-5-[(4-methylpyridin-3-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.046474
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9274685
• LogD (pH = 7.4): -1.1332221
• Log P: 0.006567506
• Molar Refractivity: 115.7262 cm^3
• Polarizability: 38.825317 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.2
• LOG S: -3.38
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 5