2-{[(4-methylphenyl)methyl]sulfanyl}-N4-(1H-pyrazol-3-ylmethyl)pyrimidine-4,6-diamine

• ChemBase ID: 384253
• Molecular Formular: C16H18N6S
• Molecular Mass: 326.41932
• Monoisotopic Mass: 326.13136561
• SMILES: n1c(nc(cc1NCc1n[nH]cc1)N)SCc1ccc(cc1)C
• Canonical SMILES: Nc1nc(SCc2ccc(cc2)C)nc(c1)NCc1cc[nH]n1
• InChI: InChI=1S/C16H18N6S/c1-11-2-4-12(5-3-11)10-23-16-20-14(17)8-15(21-16)18-9-13-6-7-19-22-13/h2-8H,9-10H2,1H3,(H,19,22)(H3,17,18,20,21)
• InChIKey: YOCYFZKNYBKAKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-methylphenyl)methyl]sulfanyl}-N4-(1H-pyrazol-3-ylmethyl)pyrimidine-4,6-diamine
• IUPAC Traditional name: 2-{[(4-methylphenyl)methyl]sulfanyl}-N4-(1H-pyrazol-3-ylmethyl)pyrimidine-4,6-diamine
• Synonyms: 2-[(4-methylbenzyl)thio]-N-(1H-pyrazol-3-ylmethyl)pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.188863
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7128855
• LogD (pH = 7.4): 3.050342
• Log P: 3.4337513
• Molar Refractivity: 98.4292 cm^3
• Polarizability: 35.32678 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.74
• LOG S: -3.92
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 6