N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-methyl-5-propylpyrimidin-4-amine

• ChemBase ID: 367797
• Molecular Formular: C12H17N5S
• Molecular Mass: 263.36188
• Monoisotopic Mass: 263.12046657
• SMILES: n1c(c(cnc1C)CCC)NCc1nc(sc1)N
• Canonical SMILES: CCCc1cnc(nc1NCc1csc(n1)N)C
• InChI: InChI=1S/C12H17N5S/c1-3-4-9-5-14-8(2)16-11(9)15-6-10-7-18-12(13)17-10/h5,7H,3-4,6H2,1-2H3,(H2,13,17)(H,14,15,16)
• InChIKey: YUXFKTPUXGGBAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-methyl-5-propylpyrimidin-4-amine
• IUPAC Traditional name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-methyl-5-propylpyrimidin-4-amine
• Synonyms: N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-methyl-5-propylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.664558
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7213833
• LogD (pH = 7.4): 2.4312673
• Log P: 2.4542282
• Molar Refractivity: 75.5697 cm^3
• Polarizability: 27.248007 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.09
• LOG S: -2.91
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 5