4-ethoxy-N-[2-(1,3-thiazol-2-yl)ethyl]pyrimidin-2-amine

• ChemBase ID: 774565
• Molecular Formular: C11H14N4OS
• Molecular Mass: 250.32006
• Monoisotopic Mass: 250.08883209
• SMILES: n1c(nccc1OCC)NCCc1nccs1
• Canonical SMILES: CCOc1ccnc(n1)NCCc1nccs1
• InChI: InChI=1S/C11H14N4OS/c1-2-16-9-3-5-13-11(15-9)14-6-4-10-12-7-8-17-10/h3,5,7-8H,2,4,6H2,1H3,(H,13,14,15)
• InChIKey: YXMRAQGFQPXKED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-N-[2-(1,3-thiazol-2-yl)ethyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-ethoxy-N-[2-(1,3-thiazol-2-yl)ethyl]pyrimidin-2-amine
• Synonyms: 4-ethoxy-N-[2-(1,3-thiazol-2-yl)ethyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179785
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6144521
• LogD (pH = 7.4): 1.6873262
• Log P: 1.6883389
• Molar Refractivity: 68.2348 cm^3
• Polarizability: 25.054382 Å^3
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -3.1
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 6