2-(ethylamino)-N-(9H-fluoren-9-yl)pyrimidine-5-carboxamide

• ChemBase ID: 362835
• Molecular Formular: C20H18N4O
• Molecular Mass: 330.38312
• Monoisotopic Mass: 330.14806122
• SMILES: C1(NC(=O)c2cnc(nc2)NCC)c2c(c3c1cccc3)cccc2
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H18N4O/c1-2-21-20-22-11-13(12-23-20)19(25)24-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-12,18H,2H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: BCROENZSALQRNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-(9H-fluoren-9-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N-(9H-fluoren-9-yl)pyrimidine-5-carboxamide
• Synonyms: 2-(ethylamino)-N-9H-fluoren-9-yl-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.404006
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.815028
• LogD (pH = 7.4): 2.8151152
• Log P: 2.815117
• Molar Refractivity: 99.5594 cm^3
• Polarizability: 37.8601 Å^3
• Polar Surface Area: 66.91 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: 2.66
• LOG S: -4.99
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4