(2S)-2-amino-1-[2-(1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(1H-imidazol-4-yl)propan-1-one

• ChemBase ID: 651078
• Molecular Formular: C20H22N8O
• Molecular Mass: 390.44168
• Monoisotopic Mass: 390.19165736
• SMILES: c1(c2nc3c([nH]2)cccc3)nn2c(c1)CN(C(=O)[C@H](Cc1nc[nH]c1)N)CCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)c1nc2c([nH]1)cccc2)[C@H](Cc1c[nH]cn1)N
• InChI: InChI=1S/C20H22N8O/c21-15(8-13-10-22-12-23-13)20(29)27-6-3-7-28-14(11-27)9-18(26-28)19-24-16-4-1-2-5-17(16)25-19/h1-2,4-5,9-10,12,15H,3,6-8,11,21H2,(H,22,23)(H,24,25)/t15-/m0/s1
• InChIKey: BCANRULJLBVWMM-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-[2-(1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(1H-imidazol-4-yl)propan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-[2-(1H-1,3-benzodiazol-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(1H-imidazol-4-yl)propan-1-one
• Synonyms: (2S)-1-[2-(1H-benzimidazol-2-yl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.217501
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.4115365
• LogD (pH = 7.4): -0.29120806
• Log P: 0.2870258
• Molar Refractivity: 129.0389 cm^3
• Polarizability: 43.03211 Å^3
• Polar Surface Area: 121.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.32
• LOG S: -3.08
• Polar Surface Area: 121.51 Å^2
• Rotatable Bonds: 4