4-[3-({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}amino)propyl]-1,3-thiazol-2-amine

• ChemBase ID: 685877
• Molecular Formular: C21H21N5S
• Molecular Mass: 375.48994
• Monoisotopic Mass: 375.1517667
• SMILES: n1c(scc1CCCNCc1cnc(nc1)c1cc2c(cc1)cccc2)N
• Canonical SMILES: Nc1scc(n1)CCCNCc1cnc(nc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H21N5S/c22-21-26-19(14-27-21)6-3-9-23-11-15-12-24-20(25-13-15)18-8-7-16-4-1-2-5-17(16)10-18/h1-2,4-5,7-8,10,12-14,23H,3,6,9,11H2,(H2,22,26)
• InChIKey: SJNISVPPPNRXLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}amino)propyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[3-({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}amino)propyl]-1,3-thiazol-2-amine
• Synonyms: 4-[3-({[2-(2-naphthyl)pyrimidin-5-yl]methyl}amino)propyl]-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.957554
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.53462195
• LogD (pH = 7.4): 2.0655723
• Log P: 3.7642696
• Molar Refractivity: 120.7585 cm^3
• Polarizability: 43.662857 Å^3
• Polar Surface Area: 76.72 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: 2.89
• LOG S: -3.4
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 7