4-(2,6-dimethylpyridin-3-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrimidin-2-amine

• ChemBase ID: 421366
• Molecular Formular: C15H17N7S
• Molecular Mass: 327.40738
• Monoisotopic Mass: 327.12661458
• SMILES: n1[nH]c(cn1)SCCNc1nc(c2c(nc(cc2)C)C)ccn1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C15H17N7S/c1-10-3-4-12(11(2)19-10)13-5-6-16-15(20-13)17-7-8-23-14-9-18-22-21-14/h3-6,9H,7-8H2,1-2H3,(H,16,17,20)(H,18,21,22)
• InChIKey: UWUGJBHJCARDOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,6-dimethylpyridin-3-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-(2,6-dimethylpyridin-3-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]pyrimidin-2-amine
• Synonyms: 4-(2,6-dimethylpyridin-3-yl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5718436
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.96796256
• LogD (pH = 7.4): 1.2313129
• Log P: 1.332218
• Molar Refractivity: 93.0012 cm^3
• Polarizability: 35.52435 Å^3
• Polar Surface Area: 92.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.1
• LOG S: -3.38
• Polar Surface Area: 92.27 Å^2
• Rotatable Bonds: 6