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

• ChemBase ID: 472295
• Molecular Formular: C16H23N7O
• Molecular Mass: 329.40012
• Monoisotopic Mass: 329.19640839
• SMILES: c12n(nc(c1)CNc1ncnc(c1)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNc1ncnc(c1)C)N(C)C
• InChI: InChI=1S/C16H23N7O/c1-12-7-15(19-11-18-12)17-9-13-8-14-10-22(16(24)21(2)3)5-4-6-23(14)20-13/h7-8,11H,4-6,9-10H2,1-3H3,(H,17,18,19)
• InChIKey: JIFRITOHYFHLOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.792065
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0539598
• LogD (pH = 7.4): -0.44529188
• Log P: -0.42732003
• Molar Refractivity: 104.8728 cm^3
• Polarizability: 34.21366 Å^3
• Polar Surface Area: 79.18 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: 0.43
• LOG S: -1.97
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3