2-tert-butyl-N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-4-hydroxypyrimidine-5-carboxamide

• ChemBase ID: 840688
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: n1c(c(C(=O)NCCCN2c3c(CC2)cccc3)cnc1C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C20H26N4O2/c1-20(2,3)19-22-13-15(18(26)23-19)17(25)21-10-6-11-24-12-9-14-7-4-5-8-16(14)24/h4-5,7-8,13H,6,9-12H2,1-3H3,(H,21,25)(H,22,23,26)
• InChIKey: FKMCQTKWFOBJQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-4-hydroxypyrimidine-5-carboxamide
• IUPAC Traditional name: 2-tert-butyl-N-[3-(2,3-dihydroindol-1-yl)propyl]-4-hydroxypyrimidine-5-carboxamide
• Synonyms: 2-tert-butyl-N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-4-hydroxypyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.889532
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.3847876
• LogD (pH = 7.4): 4.4416084
• Log P: 4.442527
• Molar Refractivity: 104.0112 cm^3
• Polarizability: 38.410698 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.93
• LOG S: -4.29
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6