N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-6-methylpyridine-3-carboxamide

• ChemBase ID: 849416
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: c12n(nc(c1)CNC(=O)c1cnc(cc1)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1ccc(nc1)C)N(C)C
• InChI: InChI=1S/C18H24N6O2/c1-13-5-6-14(10-19-13)17(25)20-11-15-9-16-12-23(18(26)22(2)3)7-4-8-24(16)21-15/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H,20,25)
• InChIKey: WTABTNBQBYFHIT-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}-6-methylpyridine-3-carboxamide
• IUPAC Traditional name: N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-6-methylpyridine-3-carboxamide
• Synonyms: N,N-dimethyl-2-({[(6-methylpyridin-3-yl)carbonyl]amino}methyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.94768
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7437706
• LogD (pH = 7.4): -0.7147848
• Log P: -0.7144014
• Molar Refractivity: 109.5194 cm^3
• Polarizability: 36.81069 Å^3
• Polar Surface Area: 83.36 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: 0.44
• LOG S: -2.17
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 3