N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase ID: 414694
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCC(N1Cc2c(CC1)cccc2)(C)C
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCC2)NCC(N1CCc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C22H31N5O/c1-22(2,26-11-9-17-5-3-4-6-18(17)15-26)16-24-21(28)8-7-19-13-20-14-23-10-12-27(20)25-19/h3-6,13,23H,7-12,14-16H2,1-2H3,(H,24,28)
• InChIKey: YXGMWHQXLDNQAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC Traditional name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• Synonyms: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-methylpropyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.766239
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.268468
• LogD (pH = 7.4): 0.1771429
• Log P: 1.5610551
• Molar Refractivity: 123.3199 cm^3
• Polarizability: 43.311012 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.84
• LOG S: -2.7
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6