2-(ethylamino)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase ID: 846249
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: n1c(csc1CCNC(=O)c1cnc(nc1)NCC)c1ccccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N5OS/c1-2-19-18-21-10-14(11-22-18)17(24)20-9-8-16-23-15(12-25-16)13-6-4-3-5-7-13/h3-7,10-12H,2,8-9H2,1H3,(H,20,24)(H,19,21,22)
• InChIKey: RXESQTLRAVMQBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pyrimidine-5-carboxamide
• Synonyms: 2-(ethylamino)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.714216
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3588185
• LogD (pH = 7.4): 2.358943
• Log P: 2.3589447
• Molar Refractivity: 100.1974 cm^3
• Polarizability: 38.193775 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.34
• LOG S: -3.77
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 7