2-({[(1R,2R,3S,4S)-3-aminobicyclo[2.2.1]heptan-2-yl]formamido}methyl)-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase ID: 471759
• Molecular Formular: C19H30N6O2
• Molecular Mass: 374.4805
• Monoisotopic Mass: 374.24302423
• SMILES: c12n(nc(c1)CNC(=O)[C@@H]1[C@H]3C[C@@H]([C@@H]1N)CC3)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C([C@@H]1[C@@H]2CC[C@H]([C@@H]1N)C2)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C19H30N6O2/c1-23(2)19(27)24-6-3-7-25-15(11-24)9-14(22-25)10-21-18(26)16-12-4-5-13(8-12)17(16)20/h9,12-13,16-17H,3-8,10-11,20H2,1-2H3,(H,21,26)/t12-,13+,16-,17+/m1/s1
• InChIKey: NWUOBBQXOFTEBG-GFOFROLCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(1R,2R,3S,4S)-3-aminobicyclo[2.2.1]heptan-2-yl]formamido}methyl)-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC Traditional name: 2-({[(1R,2R,3S,4S)-3-aminobicyclo[2.2.1]heptan-2-yl]formamido}methyl)-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• Synonyms: 2-[({[(1R*,2R*,3S*,4S*)-3-aminobicyclo[2.2.1]hept-2-yl]carbonyl}amino)methyl]-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.160068
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.944965
• LogD (pH = 7.4): -2.9625318
• Log P: -0.9627669
• Molar Refractivity: 113.4065 cm^3
• Polarizability: 39.517834 Å^3
• Polar Surface Area: 96.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.96
• LOG S: -2.42
• Polar Surface Area: 96.49 Å^2
• Rotatable Bonds: 3