N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 349934
• Molecular Formular: C22H20N6O
• Molecular Mass: 384.4338
• Monoisotopic Mass: 384.16985929
• SMILES: c1(c2n(nc1)cccn2)C(=O)NCc1c(N2Cc3c(CC2)cccc3)nccc1
• Canonical SMILES: O=C(c1cnn2c1nccc2)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H20N6O/c29-22(19-14-26-28-11-4-10-24-21(19)28)25-13-17-7-3-9-23-20(17)27-12-8-16-5-1-2-6-18(16)15-27/h1-7,9-11,14H,8,12-13,15H2,(H,25,29)
• InChIKey: MOEZDCBUBHYPOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.716619
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0387883
• LogD (pH = 7.4): 2.6792135
• Log P: 2.7009528
• Molar Refractivity: 122.8687 cm^3
• Polarizability: 41.211514 Å^3
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.78
• LOG S: -4.38
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 4