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

• ChemBase ID: 600498
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: C(=O)(N1Cc2c(CC1)ccc(NC(=O)c1ccncc1)c2)NC(CC)C
• Canonical SMILES: CCC(NC(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccncc1)C
• InChI: InChI=1S/C20H24N4O2/c1-3-14(2)22-20(26)24-11-8-15-4-5-18(12-17(15)13-24)23-19(25)16-6-9-21-10-7-16/h4-7,9-10,12,14H,3,8,11,13H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: DJIPFIIZPZGOEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2034645
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2414362
• LogD (pH = 7.4): 2.2416701
• Log P: 2.2416737
• Molar Refractivity: 102.8229 cm^3
• Polarizability: 38.380512 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.52
• LOG S: -4.99
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 3