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

• ChemBase ID: 361814
• Molecular Formular: C21H23FN4O
• Molecular Mass: 366.4319232
• Monoisotopic Mass: 366.1855896
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCc1c2c(cnc1C)CNCC2)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H23FN4O/c1-12-18(15-6-7-23-9-14(15)10-24-12)11-25-20(27)8-17-13(2)26-21-16(17)4-3-5-19(21)22/h3-5,10,23,26H,6-9,11H2,1-2H3,(H,25,27)
• InChIKey: NTDJXSWBQXNPNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.412557
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.3236893
• LogD (pH = 7.4): 0.20854801
• Log P: 1.705161
• Molar Refractivity: 104.1419 cm^3
• Polarizability: 40.37355 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.95
• LOG S: -1.38
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 4