(3R)-N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 720701
• Molecular Formular: C20H26N6O2
• Molecular Mass: 382.45944
• Monoisotopic Mass: 382.2117241
• SMILES: c12n(nc(c1)CNC(=O)[C@@H]1NCc3c(C1)cccc3)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C([C@@H]1NCc2c(C1)cccc2)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C20H26N6O2/c1-24(2)20(28)25-7-8-26-17(13-25)10-16(23-26)12-22-19(27)18-9-14-5-3-4-6-15(14)11-21-18/h3-6,10,18,21H,7-9,11-13H2,1-2H3,(H,22,27)/t18-/m1/s1
• InChIKey: AMYAQFIGWSHIOP-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: (3R)-N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• Synonyms: (3R)-N-({5-[(dimethylamino)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: -0.69
• LOG S: -2.71
• Polar Surface Area: 82.5 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.537238
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3747888
• LogD (pH = 7.4): -0.65360487
• Log P: -0.057464853
• Molar Refractivity: 117.3507 cm^3
• Polarizability: 40.611526 Å^3
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 3