(1R,2R,3S,4S)-3-amino-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}bicyclo[2.2.1]heptane-2-carboxamide

• ChemBase ID: 558402
• Molecular Formular: C19H31N5O
• Molecular Mass: 345.48234
• Monoisotopic Mass: 345.25286064
• SMILES: n12c(cc(n1)CNC(=O)[C@@H]1[C@H]3C[C@@H]([C@@H]1N)CC3)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)[C@@H]1[C@@H]2CC[C@H]([C@@H]1N)C2)C
• InChI: InChI=1S/C19H31N5O/c1-12(2)10-23-5-6-24-16(11-23)8-15(22-24)9-21-19(25)17-13-3-4-14(7-13)18(17)20/h8,12-14,17-18H,3-7,9-11,20H2,1-2H3,(H,21,25)/t13-,14+,17-,18+/m1/s1
• InChIKey: LEXOBKFGGVSFCO-NONVJHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,3S,4S)-3-amino-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}bicyclo[2.2.1]heptane-2-carboxamide
• IUPAC Traditional name: (1R,2R,3S,4S)-3-amino-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}bicyclo[2.2.1]heptane-2-carboxamide
• Synonyms: (1R*,2R*,3S*,4S*)-3-amino-N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.327785
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.6090193
• LogD (pH = 7.4): -1.85832
• Log P: 0.88087565
• Molar Refractivity: 109.544 cm^3
• Polarizability: 38.589626 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.07
• LOG S: -3.09
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 5