N4-methyl-N2-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrimidine-2,4-diamine

• ChemBase ID: 696636
• Molecular Formular: C11H16N6S2
• Molecular Mass: 296.41494
• Monoisotopic Mass: 296.08778654
• SMILES: s1c(nnc1C)SCCCNc1nc(ccn1)NC
• Canonical SMILES: CNc1ccnc(n1)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C11H16N6S2/c1-8-16-17-11(19-8)18-7-3-5-13-10-14-6-4-9(12-2)15-10/h4,6H,3,5,7H2,1-2H3,(H2,12,13,14,15)
• InChIKey: IBQSRIQOSFYRMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.07579
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.064294256
• LogD (pH = 7.4): 1.0090624
• Log P: 1.2370158
• Molar Refractivity: 84.3771 cm^3
• Polarizability: 29.581253 Å^3
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.92
• LOG S: -3.0
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 7