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

• ChemBase ID: 717695
• Molecular Formular: C13H19N5S
• Molecular Mass: 277.38846
• Monoisotopic Mass: 277.13611663
• SMILES: c1(nc(nc(c1CC)C)N)N(Cc1nc(sc1)C)C
• Canonical SMILES: CCc1c(C)nc(nc1N(Cc1csc(n1)C)C)N
• InChI: InChI=1S/C13H19N5S/c1-5-11-8(2)15-13(14)17-12(11)18(4)6-10-7-19-9(3)16-10/h7H,5-6H2,1-4H3,(H2,14,15,17)
• InChIKey: XABPRWBBSALUPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.739544
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5178408
• LogD (pH = 7.4): 1.7955667
• Log P: 2.2792597
• Molar Refractivity: 80.084 cm^3
• Polarizability: 29.009333 Å^3
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -3.44
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 4