N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-2-amine

• ChemBase ID: 694025
• Molecular Formular: C12H10N4S2
• Molecular Mass: 274.3646
• Monoisotopic Mass: 274.03468834
• SMILES: c1(nc(cs1)CNc1ncccn1)c1sccc1
• Canonical SMILES: c1cnc(nc1)NCc1csc(n1)c1cccs1
• InChI: InChI=1S/C12H10N4S2/c1-3-10(17-6-1)11-16-9(8-18-11)7-15-12-13-4-2-5-14-12/h1-6,8H,7H2,(H,13,14,15)
• InChIKey: ZPABKLWHVIDACU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-2-amine
• Synonyms: N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.966458
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.464895
• LogD (pH = 7.4): 2.467917
• Log P: 2.4679556
• Molar Refractivity: 84.1524 cm^3
• Polarizability: 27.853487 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.62
• LOG S: -3.27
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 4