N-cyclohexyl-7-(pyridine-4-amido)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 617484
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: C(=O)(N1Cc2c(CC1)ccc(NC(=O)c1ccncc1)c2)NC1CCCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccncc1)NC1CCCCC1
• InChI: InChI=1S/C22H26N4O2/c27-21(17-8-11-23-12-9-17)24-20-7-6-16-10-13-26(15-18(16)14-20)22(28)25-19-4-2-1-3-5-19/h6-9,11-12,14,19H,1-5,10,13,15H2,(H,24,27)(H,25,28)
• InChIKey: XFWCBGRSGPIKBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-7-(pyridine-4-amido)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: N-cyclohexyl-7-(pyridine-4-amido)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: N-cyclohexyl-7-(isonicotinoylamino)-3,4-dihydro-2(1H)-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2038145
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7448013
• LogD (pH = 7.4): 2.7450352
• Log P: 2.745039
• Molar Refractivity: 110.1457 cm^3
• Polarizability: 41.334805 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.43
• LOG S: -5.61
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 3