N2,N2,5,6-tetramethyl-N4-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)pyrimidine-2,4-diamine

• ChemBase ID: 332441
• Molecular Formular: C14H19N7S
• Molecular Mass: 317.41256
• Monoisotopic Mass: 317.14226464
• SMILES: c12n(nc(s1)C)cc(n2)CNc1nc(nc(c1C)C)N(C)C
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CNc1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C14H19N7S/c1-8-9(2)16-13(20(4)5)18-12(8)15-6-11-7-21-14(17-11)22-10(3)19-21/h7H,6H2,1-5H3,(H,15,16,18)
• InChIKey: LFFURRQGHPYCOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2,N2,5,6-tetramethyl-N4-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N2,N2,5,6-tetramethyl-N4-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)pyrimidine-2,4-diamine
• Synonyms: N~2~,N~2~,5,6-tetramethyl-N~4~-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.670572
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.59699374
• LogD (pH = 7.4): 1.918141
• Log P: 2.2870536
• Molar Refractivity: 111.3191 cm^3
• Polarizability: 32.035244 Å^3
• Polar Surface Area: 71.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -3.98
• Polar Surface Area: 71.24 Å^2
• Rotatable Bonds: 4