N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-methylpyrimidin-2-amine

• ChemBase ID: 858312
• Molecular Formular: C11H15N5S
• Molecular Mass: 249.3353
• Monoisotopic Mass: 249.10481651
• SMILES: n1c(scc1CCCNc1nc(ccn1)C)N
• Canonical SMILES: Nc1scc(n1)CCCNc1nccc(n1)C
• InChI: InChI=1S/C11H15N5S/c1-8-4-6-14-11(15-8)13-5-2-3-9-7-17-10(12)16-9/h4,6-7H,2-3,5H2,1H3,(H2,12,16)(H,13,14,15)
• InChIKey: VJJHZCCAGFHBHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.00737
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0603455
• LogD (pH = 7.4): 1.1767744
• Log P: 1.1784055
• Molar Refractivity: 70.3805 cm^3
• Polarizability: 25.412525 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: 1.46
• LOG S: -2.27
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 5