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

• ChemBase ID: 643850
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: c12n(nc(c1)CNc1ncc(C(=O)C)cc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNc1ccc(cn1)C(=O)C)N(C)C
• InChI: InChI=1S/C18H24N6O2/c1-13(25)14-5-6-17(19-10-14)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,19,20)
• InChIKey: QBHCWZIGINETKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.072887
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.47459236
• LogD (pH = 7.4): -0.29803947
• Log P: -0.29520476
• Molar Refractivity: 111.8629 cm^3
• Polarizability: 37.079628 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: 0.68
• LOG S: -2.38
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 4