(3S)-2-[(2-aminopyridin-3-yl)methyl]-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 707706
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: N1([C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2)Cc1c(nccc1)N
• Canonical SMILES: O=C([C@@H]1Cc2ccccc2CN1Cc1cccnc1N)NC(C)(C)C
• InChI: InChI=1S/C20H26N4O/c1-20(2,3)23-19(25)17-11-14-7-4-5-8-15(14)12-24(17)13-16-9-6-10-22-18(16)21/h4-10,17H,11-13H2,1-3H3,(H2,21,22)(H,23,25)/t17-/m0/s1
• InChIKey: XNCCTAFMQGSCAX-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-2-[(2-aminopyridin-3-yl)methyl]-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: (3S)-2-[(2-aminopyridin-3-yl)methyl]-N-tert-butyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: (3S)-2-[(2-amino-3-pyridinyl)methyl]-N-(tert-butyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.282369
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.140311
• LogD (pH = 7.4): 2.327134
• Log P: 2.387496
• Molar Refractivity: 101.7343 cm^3
• Polarizability: 38.743053 Å^3
• Polar Surface Area: 71.25 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: 1.77
• LOG S: -3.18
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4