5,6-dimethyl-N4-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrimidine-2,4-diamine

• ChemBase ID: 538625
• Molecular Formular: C12H18N6S2
• Molecular Mass: 310.44152
• Monoisotopic Mass: 310.10343661
• SMILES: n1c(c(c(nc1N)C)C)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNc1nc(N)nc(c1C)C
• InChI: InChI=1S/C12H18N6S2/c1-7-8(2)15-11(13)16-10(7)14-5-4-6-19-12-18-17-9(3)20-12/h4-6H2,1-3H3,(H3,13,14,15,16)
• InChIKey: IMIVVLILHUJWIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-N4-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: 5,6-dimethyl-N4-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrimidine-2,4-diamine
• Synonyms: 5,6-dimethyl-N~4~-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}pyrimidine-2,4-diamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 3.08
• LOG S: -2.79

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 17.82976
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.2331393
• LogD (pH = 7.4): 0.97080594
• Log P: 1.5801034
• Molar Refractivity: 88.5164 cm^3
• Polarizability: 31.263994 Å^3
• Polar Surface Area: 89.61 Å^2