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

• ChemBase ID: 318277
• Molecular Formular: C10H13N5OS
• Molecular Mass: 251.30812
• Monoisotopic Mass: 251.08408106
• SMILES: n1c(nccc1OCC)NCc1nc(sc1)N
• Canonical SMILES: CCOc1ccnc(n1)NCc1csc(n1)N
• InChI: InChI=1S/C10H13N5OS/c1-2-16-8-3-4-12-10(15-8)13-5-7-6-17-9(11)14-7/h3-4,6H,2,5H2,1H3,(H2,11,14)(H,12,13,15)
• InChIKey: BRJPDMIYQWRYTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.675055
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2215453
• LogD (pH = 7.4): 1.313696
• Log P: 1.3149557
• Molar Refractivity: 67.8599 cm^3
• Polarizability: 24.453484 Å^3
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.52
• LOG S: -2.33
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 5