N4-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidine-4,6-diamine

• ChemBase ID: 693010
• Molecular Formular: C18H20N6S2
• Molecular Mass: 384.5216
• Monoisotopic Mass: 384.11908667
• SMILES: c12nc(cn1CCS2)CNc1nc(nc(c1)N)SCc1c(C)cccc1
• Canonical SMILES: Nc1cc(NCc2cn3c(n2)SCC3)nc(n1)SCc1ccccc1C
• InChI: InChI=1S/C18H20N6S2/c1-12-4-2-3-5-13(12)11-26-17-22-15(19)8-16(23-17)20-9-14-10-24-6-7-25-18(24)21-14/h2-5,8,10H,6-7,9,11H2,1H3,(H3,19,20,22,23)
• InChIKey: HYVVFHZCIBDGTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidine-4,6-diamine
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[(2-methylbenzyl)thio]pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.664268
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.356417
• LogD (pH = 7.4): 3.7321055
• Log P: 4.11603
• Molar Refractivity: 113.0597 cm^3
• Polarizability: 41.273823 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.72
• LOG S: -4.33
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 6