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

• ChemBase ID: 697837
• Molecular Formular: C9H11N5S2
• Molecular Mass: 253.34714
• Monoisotopic Mass: 253.04558738
• SMILES: n1c(nccc1NCc1nc(sc1)N)SC
• Canonical SMILES: CSc1nccc(n1)NCc1csc(n1)N
• InChI: InChI=1S/C9H11N5S2/c1-15-9-11-3-2-7(14-9)12-4-6-5-16-8(10)13-6/h2-3,5H,4H2,1H3,(H2,10,13)(H,11,12,14)
• InChIKey: YQIZQKWOQVKYHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-(methylsulfanyl)pyrimidin-4-amine
• IUPAC Traditional name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-(methylsulfanyl)pyrimidin-4-amine
• Synonyms: N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-(methylthio)-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.608976
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3715117
• LogD (pH = 7.4): 1.7368313
• Log P: 1.7440361
• Molar Refractivity: 69.407 cm^3
• Polarizability: 24.978876 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.24
• LOG S: -2.1
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 4