N4-ethyl-N2-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)pyrimidine-2,4-diamine

• ChemBase ID: 674106
• Molecular Formular: C12H15N7S
• Molecular Mass: 289.3594
• Monoisotopic Mass: 289.11096452
• SMILES: c12n(nc(s1)C)cc(n2)CNc1nc(ccn1)NCC
• Canonical SMILES: CCNc1ccnc(n1)NCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C12H15N7S/c1-3-13-10-4-5-14-11(17-10)15-6-9-7-19-12(16-9)20-8(2)18-19/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,17)
• InChIKey: UYMRXOFYZRQXDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-ethyl-N2-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-ethyl-N2-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)pyrimidine-2,4-diamine
• Synonyms: N~4~-ethyl-N~2~-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.084891
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.09159739
• LogD (pH = 7.4): 1.1693734
• Log P: 1.3638043
• Molar Refractivity: 102.2002 cm^3
• Polarizability: 28.523031 Å^3
• Polar Surface Area: 80.03 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: 2.37
• LOG S: -3.34
• Polar Surface Area: 80.03 Å^2
• Rotatable Bonds: 5