(2S)-2,3-diamino-1-[2-(5,6-dichloro-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one

• ChemBase ID: 565854
• Molecular Formular: C16H17Cl2N7O
• Molecular Mass: 394.25848
• Monoisotopic Mass: 393.08716356
• SMILES: c1(c2nc3c([nH]2)cc(c(c3)Cl)Cl)nn2c(c1)CN(C(=O)[C@@H](N)CN)CC2
• Canonical SMILES: NC[C@@H](C(=O)N1CCn2c(C1)cc(n2)c1[nH]c2c(n1)cc(c(c2)Cl)Cl)N
• InChI: InChI=1S/C16H17Cl2N7O/c17-9-4-12-13(5-10(9)18)22-15(21-12)14-3-8-7-24(1-2-25(8)23-14)16(26)11(20)6-19/h3-5,11H,1-2,6-7,19-20H2,(H,21,22)/t11-/m0/s1
• InChIKey: KSDGPYFVBGRHFA-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,3-diamino-1-[2-(5,6-dichloro-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
• IUPAC Traditional name: (2S)-2,3-diamino-1-[2-(5,6-dichloro-1H-1,3-benzodiazol-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
• Synonyms: (2S)-3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-3-oxopropane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.90825
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.23662
• LogD (pH = 7.4): -0.32161745
• Log P: 0.5728549
• Molar Refractivity: 119.9883 cm^3
• Polarizability: 40.100273 Å^3
• Polar Surface Area: 118.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.73
• LOG S: -3.55
• Polar Surface Area: 118.85 Å^2
• Rotatable Bonds: 3