(3S)-2-(2-aminopyridine-4-carbonyl)-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 344640
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: N1(C(=O)c2cc(ncc2)N)[C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2
• Canonical SMILES: Nc1nccc(c1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NC(C)(C)C
• InChI: InChI=1S/C20H24N4O2/c1-20(2,3)23-18(25)16-10-13-6-4-5-7-15(13)12-24(16)19(26)14-8-9-22-17(21)11-14/h4-9,11,16H,10,12H2,1-3H3,(H2,21,22)(H,23,25)/t16-/m0/s1
• InChIKey: YNCUQFCYOSPBSM-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-2-(2-aminopyridine-4-carbonyl)-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: (3S)-2-(2-aminopyridine-4-carbonyl)-N-tert-butyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: (3S)-2-(2-aminoisonicotinoyl)-N-(tert-butyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.975243
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6305243
• LogD (pH = 7.4): 1.7424445
• Log P: 1.7440917
• Molar Refractivity: 102.0634 cm^3
• Polarizability: 38.205654 Å^3
• Polar Surface Area: 88.32 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: 1.04
• LOG S: -2.66
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 3