2-ethyl-N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]pyrimidine-5-carboxamide

• ChemBase ID: 535962
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: c1(C(=O)NCC(Cc2cscc2)CO)cnc(nc1)CC
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1cnc(nc1)CC
• InChI: InChI=1S/C15H19N3O2S/c1-2-14-16-7-13(8-17-14)15(20)18-6-12(9-19)5-11-3-4-21-10-11/h3-4,7-8,10,12,19H,2,5-6,9H2,1H3,(H,18,20)
• InChIKey: RMNVEAJUGSQGCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]pyrimidine-5-carboxamide
• Synonyms: 2-ethyl-N-[3-hydroxy-2-(3-thienylmethyl)propyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.195354
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3944601
• LogD (pH = 7.4): 1.3944719
• Log P: 1.3944727
• Molar Refractivity: 83.3246 cm^3
• Polarizability: 31.24583 Å^3
• Polar Surface Area: 75.11 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: 0.98
• LOG S: -2.26
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 7