4-methyl-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}pyrimidin-2-amine

• ChemBase ID: 334908
• Molecular Formular: C10H14N6S
• Molecular Mass: 250.32336
• Monoisotopic Mass: 250.10006548
• SMILES: n1c([nH]nc1C)SCCNc1nc(ccn1)C
• Canonical SMILES: Cc1ccnc(n1)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C10H14N6S/c1-7-3-4-11-9(13-7)12-5-6-17-10-14-8(2)15-16-10/h3-4H,5-6H2,1-2H3,(H,11,12,13)(H,14,15,16)
• InChIKey: ZEFYZDVMIMWVPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}pyrimidin-2-amine
• IUPAC Traditional name: 4-methyl-N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}pyrimidin-2-amine
• Synonyms: 4-methyl-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.3576145
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4118439
• LogD (pH = 7.4): 1.3953662
• Log P: 1.4398036
• Molar Refractivity: 71.4639 cm^3
• Polarizability: 25.505337 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.85
• LOG S: -2.6
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5