6-ethyl-5-methyl-N4-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase ID: 724135
• Molecular Formular: C13H19N5S
• Molecular Mass: 277.38846
• Monoisotopic Mass: 277.13611663
• SMILES: c1(nc(nc(c1C)CC)N)NC(c1nc(sc1)C)C
• Canonical SMILES: CCc1nc(N)nc(c1C)NC(c1csc(n1)C)C
• InChI: InChI=1S/C13H19N5S/c1-5-10-7(2)12(18-13(14)17-10)15-8(3)11-6-19-9(4)16-11/h6,8H,5H2,1-4H3,(H3,14,15,17,18)
• InChIKey: DOVZKMGOVLKNTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-5-methyl-N4-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-ethyl-5-methyl-N4-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrimidine-2,4-diamine
• Synonyms: 6-ethyl-5-methyl-N~4~-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.612064
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7293665
• LogD (pH = 7.4): 2.02532
• Log P: 2.4687254
• Molar Refractivity: 80.369 cm^3
• Polarizability: 29.009651 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: 2.87
• LOG S: -3.33
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 4