5-ethyl-N4,6-dimethyl-N4-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine

• ChemBase ID: 683790
• Molecular Formular: C13H18N4S
• Molecular Mass: 262.37382
• Monoisotopic Mass: 262.1252176
• SMILES: c1(nc(nc(c1CC)C)N)N(Cc1cscc1)C
• Canonical SMILES: CCc1c(C)nc(nc1N(Cc1cscc1)C)N
• InChI: InChI=1S/C13H18N4S/c1-4-11-9(2)15-13(14)16-12(11)17(3)7-10-5-6-18-8-10/h5-6,8H,4,7H2,1-3H3,(H2,14,15,16)
• InChIKey: WCNUCFKEKJOOQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N4,6-dimethyl-N4-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-ethyl-N4,6-dimethyl-N4-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine
• Synonyms: 5-ethyl-N~4~,6-dimethyl-N~4~-(3-thienylmethyl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.741682
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4311614
• LogD (pH = 7.4): 2.703333
• Log P: 3.1963723
• Molar Refractivity: 78.0629 cm^3
• Polarizability: 28.109745 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.71
• LOG S: -3.57
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 4