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

• ChemBase ID: 574633
• Molecular Formular: C9H14N8S
• Molecular Mass: 266.32606
• Monoisotopic Mass: 266.10621349
• SMILES: c1(n(nnn1)C)SCCNc1nc(nc(c1)C)N
• Canonical SMILES: Cc1cc(NCCSc2nnnn2C)nc(n1)N
• InChI: InChI=1S/C9H14N8S/c1-6-5-7(13-8(10)12-6)11-3-4-18-9-14-15-16-17(9)2/h5H,3-4H2,1-2H3,(H3,10,11,12,13)
• InChIKey: CRTYPKGSEUQHIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.047895
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.5301173
• LogD (pH = 7.4): -0.4613305
• Log P: 0.33216983
• Molar Refractivity: 86.4685 cm^3
• Polarizability: 25.841566 Å^3
• Polar Surface Area: 107.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.15
• LOG S: -2.3
• Polar Surface Area: 107.43 Å^2
• Rotatable Bonds: 5