N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-5-fluoro-1H-indole-2-carboxamide

• ChemBase ID: 788551
• Molecular Formular: C19H20FN5O
• Molecular Mass: 353.3934032
• Monoisotopic Mass: 353.16518851
• SMILES: c1([nH]c2c(c1)cc(cc2)F)C(=O)NC1c2c(nc(nc2)N(C)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)C(=O)NC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C19H20FN5O/c1-25(2)19-21-10-13-15(4-3-5-16(13)24-19)23-18(26)17-9-11-8-12(20)6-7-14(11)22-17/h6-10,15,22H,3-5H2,1-2H3,(H,23,26)
• InChIKey: DJTQQRDPBIQDDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-5-fluoro-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-5-fluoro-1H-indole-2-carboxamide
• Synonyms: N-[2-(dimethylamino)-5,6,7,8-tetrahydro-5-quinazolinyl]-5-fluoro-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.42991
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.652358
• LogD (pH = 7.4): 2.659434
• Log P: 2.6595287
• Molar Refractivity: 98.623 cm^3
• Polarizability: 37.210777 Å^3
• Polar Surface Area: 73.91 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: 3.09
• LOG S: -5.86
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 2