5-fluoro-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-indole-2-carboxamide

• ChemBase ID: 472869
• Molecular Formular: C19H19FN4O
• Molecular Mass: 338.3787632
• Monoisotopic Mass: 338.15428947
• SMILES: c1([nH]c2c(c1)cc(cc2)F)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H19FN4O/c1-11-16(15-4-5-21-8-13(15)9-22-11)10-23-19(25)18-7-12-6-14(20)2-3-17(12)24-18/h2-3,6-7,9,21,24H,4-5,8,10H2,1H3,(H,23,25)
• InChIKey: LEIVHPRPJMSTJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 5-fluoro-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-indole-2-carboxamide
• Synonyms: 5-fluoro-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.429352
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.5834072
• LogD (pH = 7.4): -0.051167797
• Log P: 1.4454354
• Molar Refractivity: 94.8183 cm^3
• Polarizability: 36.556137 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.19
• LOG S: -2.24
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 3