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

• ChemBase ID: 494257
• Molecular Formular: C13H18N4S
• Molecular Mass: 262.37382
• Monoisotopic Mass: 262.1252176
• SMILES: n1c(scc1CCNc1nc(ccn1)C)C(C)C
• Canonical SMILES: Cc1ccnc(n1)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C13H18N4S/c1-9(2)12-17-11(8-18-12)5-7-15-13-14-6-4-10(3)16-13/h4,6,8-9H,5,7H2,1-3H3,(H,14,15,16)
• InChIKey: PQAOXOPJKRJZBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.793002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3715525
• LogD (pH = 7.4): 2.4006243
• Log P: 2.4010072
• Molar Refractivity: 75.0939 cm^3
• Polarizability: 27.859806 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.63
• LOG S: -3.36
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5