2-(ethylamino)-N-(thiolan-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 756542
• Molecular Formular: C11H16N4OS
• Molecular Mass: 252.33594
• Monoisotopic Mass: 252.10448215
• SMILES: C(=O)(c1cnc(nc1)NCC)NC1CCSC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC1CSCC1
• InChI: InChI=1S/C11H16N4OS/c1-2-12-11-13-5-8(6-14-11)10(16)15-9-3-4-17-7-9/h5-6,9H,2-4,7H2,1H3,(H,15,16)(H,12,13,14)
• InChIKey: PZOZINSJDGMIPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-(thiolan-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N-(thiolan-3-yl)pyrimidine-5-carboxamide
• Synonyms: 2-(ethylamino)-N-(tetrahydro-3-thienyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.810805
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.26912734
• LogD (pH = 7.4): 0.26921567
• Log P: 0.26921695
• Molar Refractivity: 71.3275 cm^3
• Polarizability: 25.923815 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: 0.07
• LOG S: -2.41
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4