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

• ChemBase ID: 355353
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: C(=O)(N1Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2)NC(C)(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccccn1)NC(C)(C)C
• InChI: InChI=1S/C20H24N4O2/c1-20(2,3)23-19(26)24-11-9-14-7-8-16(12-15(14)13-24)22-18(25)17-6-4-5-10-21-17/h4-8,10,12H,9,11,13H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: ZPAXWGKHPLLJOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-7-(pyridine-2-amido)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: N-tert-butyl-7-(pyridine-2-amido)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: N-(tert-butyl)-7-[(2-pyridinylcarbonyl)amino]-3,4-dihydro-2(1H)-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.670645
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.385574
• LogD (pH = 7.4): 2.385576
• Log P: 2.3855784
• Molar Refractivity: 102.5651 cm^3
• Polarizability: 38.385838 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: 2.74
• LOG S: -5.65
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 3