N-[(2-amino-1,3-thiazol-4-yl)methyl]-6-methyl-2-propylpyrimidin-4-amine

• ChemBase ID: 572465
• Molecular Formular: C12H17N5S
• Molecular Mass: 263.36188
• Monoisotopic Mass: 263.12046657
• SMILES: n1c(scc1CNc1nc(nc(c1)C)CCC)N
• Canonical SMILES: CCCc1nc(NCc2csc(n2)N)cc(n1)C
• InChI: InChI=1S/C12H17N5S/c1-3-4-10-15-8(2)5-11(17-10)14-6-9-7-18-12(13)16-9/h5,7H,3-4,6H2,1-2H3,(H2,13,16)(H,14,15,17)
• InChIKey: JHUWNWLCOQPOJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-6-methyl-2-propylpyrimidin-4-amine
• IUPAC Traditional name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-6-methyl-2-propylpyrimidin-4-amine
• Synonyms: N-[(2-amino-1,3-thiazol-4-yl)methyl]-6-methyl-2-propylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.65814
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.99942243
• LogD (pH = 7.4): 2.2718778
• Log P: 2.3838797
• Molar Refractivity: 75.1459 cm^3
• Polarizability: 27.246824 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