N4-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-6-(propan-2-yl)pyrimidine-2,4-diamine

• ChemBase ID: 671627
• Molecular Formular: C12H19N7S
• Molecular Mass: 293.39116
• Monoisotopic Mass: 293.14226464
• SMILES: n1c([nH]nc1C)SCCNc1nc(nc(c1)C(C)C)N
• Canonical SMILES: Nc1nc(NCCSc2[nH]nc(n2)C)cc(n1)C(C)C
• InChI: InChI=1S/C12H19N7S/c1-7(2)9-6-10(17-11(13)16-9)14-4-5-20-12-15-8(3)18-19-12/h6-7H,4-5H2,1-3H3,(H,15,18,19)(H3,13,14,16,17)
• InChIKey: UTUAFVVYOKRCRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-6-(propan-2-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-isopropyl-N4-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}pyrimidine-2,4-diamine
• Synonyms: 6-isopropyl-N~4~-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.465894
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.7074614
• LogD (pH = 7.4): 1.8881335
• Log P: 2.1056042
• Molar Refractivity: 85.6792 cm^3
• Polarizability: 30.322891 Å^3
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.33
• LOG S: -2.67
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 6