N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase ID: 455597
• Molecular Formular: C20H22N4S
• Molecular Mass: 350.48048
• Monoisotopic Mass: 350.15651772
• SMILES: n1c(nccc1c1ncccc1)NCCCSCc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CSCCCNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C20H22N4S/c1-16-6-4-7-17(14-16)15-25-13-5-11-22-20-23-12-9-19(24-20)18-8-2-3-10-21-18/h2-4,6-10,12,14H,5,11,13,15H2,1H3,(H,22,23,24)
• InChIKey: ZGMQFKSNVTUFBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-4-(pyridin-2-yl)pyrimidin-2-amine
• Synonyms: N-{3-[(3-methylbenzyl)thio]propyl}-4-(2-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.596666
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5425434
• LogD (pH = 7.4): 4.544876
• Log P: 4.544906
• Molar Refractivity: 106.6377 cm^3
• Polarizability: 41.582973 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.89
• LOG S: -5.45
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 8