(2S)-2-amino-3-(1H-imidazol-4-yl)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide

• ChemBase ID: 454212
• Molecular Formular: C17H27N7O
• Molecular Mass: 345.44258
• Monoisotopic Mass: 345.22770852
• SMILES: c12n(nc(c1)CNC(=O)[C@H](Cc1nc[nH]c1)N)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)[C@H](Cc1c[nH]cn1)N
• InChI: InChI=1S/C17H27N7O/c1-2-4-23-5-3-6-24-15(11-23)7-14(22-24)10-20-17(25)16(18)8-13-9-19-12-21-13/h7,9,12,16H,2-6,8,10-11,18H2,1H3,(H,19,21)(H,20,25)/t16-/m0/s1
• InChIKey: NXGNWQAPRIRWFQ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(1H-imidazol-4-yl)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide
• IUPAC Traditional name: (2S)-2-amino-3-(1H-imidazol-4-yl)-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide
• Synonyms: N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-L-histidinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.965263
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -6.354746
• LogD (pH = 7.4): -2.5084133
• Log P: -0.73133
• Molar Refractivity: 107.7952 cm^3
• Polarizability: 37.255867 Å^3
• Polar Surface Area: 104.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.23
• LOG S: -1.98
• Polar Surface Area: 104.86 Å^2
• Rotatable Bonds: 7