(2S,4S)-4-amino-N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-methylpyrrolidine-2-carboxamide

• ChemBase ID: 417943
• Molecular Formular: C19H32N6O
• Molecular Mass: 360.49698
• Monoisotopic Mass: 360.26375967
• SMILES: c12n(nc(c1)CNC(=O)[C@H]1N(C[C@H](C1)N)C)CCN(C2)C1CCCCC1
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1)C
• InChI: InChI=1S/C19H32N6O/c1-23-12-14(20)9-18(23)19(26)21-11-15-10-17-13-24(7-8-25(17)22-15)16-5-3-2-4-6-16/h10,14,16,18H,2-9,11-13,20H2,1H3,(H,21,26)/t14-,18-/m0/s1
• InChIKey: VRBRSRFOUOBMLT-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-methylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.714337
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.128065
• LogD (pH = 7.4): -2.2558892
• Log P: 0.17100911
• Molar Refractivity: 113.5125 cm^3
• Polarizability: 40.11721 Å^3
• Polar Surface Area: 79.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.43
• LOG S: -2.77
• Polar Surface Area: 79.42 Å^2
• Rotatable Bonds: 4