{[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}[2-(1H-imidazol-1-yl)ethyl]methylamine

• ChemBase ID: 573985
• Molecular Formular: C15H23N5S
• Molecular Mass: 305.44162
• Monoisotopic Mass: 305.16741676
• SMILES: c1(ncc(cn1)CN(CCn1cncc1)C)SC(CC)C
• Canonical SMILES: CCC(Sc1ncc(cn1)CN(CCn1cncc1)C)C
• InChI: InChI=1S/C15H23N5S/c1-4-13(2)21-15-17-9-14(10-18-15)11-19(3)7-8-20-6-5-16-12-20/h5-6,9-10,12-13H,4,7-8,11H2,1-3H3
• InChIKey: MCBZOYFLSHKEGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}[2-(1H-imidazol-1-yl)ethyl]methylamine
• IUPAC Traditional name: [2-(imidazol-1-yl)ethyl](methyl){[2-(sec-butylsulfanyl)pyrimidin-5-yl]methyl}amine
• Synonyms: N-{[2-(sec-butylthio)pyrimidin-5-yl]methyl}-2-(1H-imidazol-1-yl)-N-methylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.008440113
• LogD (pH = 7.4): 1.8245962
• Log P: 2.2934117
• Molar Refractivity: 89.7002 cm^3
• Polarizability: 34.198917 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.16
• LOG S: -2.26
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 8