4-[({thieno[2,3-d]pyrimidin-4-yl}amino)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 627002
• Molecular Formular: C10H9N5S2
• Molecular Mass: 263.34196
• Monoisotopic Mass: 263.02993731
• SMILES: c12c(ncnc1NCc1nc(sc1)N)scc2
• Canonical SMILES: Nc1scc(n1)CNc1ncnc2c1ccs2
• InChI: InChI=1S/C10H9N5S2/c11-10-15-6(4-17-10)3-12-8-7-1-2-16-9(7)14-5-13-8/h1-2,4-5H,3H2,(H2,11,15)(H,12,13,14)
• InChIKey: BYOACLPTMVYCNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[({thieno[2,3-d]pyrimidin-4-yl}amino)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-({thieno[2,3-d]pyrimidin-4-ylamino}methyl)-1,3-thiazol-2-amine
• Synonyms: N-[(2-amino-1,3-thiazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.43687
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.635769
• LogD (pH = 7.4): 1.6799384
• Log P: 1.6805198
• Molar Refractivity: 69.9948 cm^3
• Polarizability: 25.586458 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.25
• LOG S: -2.19
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 3