{[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}(methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase ID: 767292
• Molecular Formular: C16H25N5S
• Molecular Mass: 319.4682
• Monoisotopic Mass: 319.18306683
• SMILES: n1n(cc(c1)CCN(Cc1cnc(nc1)SC(CC)C)C)C
• Canonical SMILES: CCC(Sc1ncc(cn1)CN(CCc1cnn(c1)C)C)C
• InChI: InChI=1S/C16H25N5S/c1-5-13(2)22-16-17-8-15(9-18-16)11-20(3)7-6-14-10-19-21(4)12-14/h8-10,12-13H,5-7,11H2,1-4H3
• InChIKey: VPVZQECSYQGKPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}(methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC Traditional name: methyl[2-(1-methylpyrazol-4-yl)ethyl]{[2-(sec-butylsulfanyl)pyrimidin-5-yl]methyl}amine
• Synonyms: N-{[2-(sec-butylthio)pyrimidin-5-yl]methyl}-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 106.0307 cm^3
• Polarizability: 35.95642 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.24281809
• LogD (pH = 7.4): 2.0159898
• Log P: 2.8274791

供应商提供(Chembridge)

• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 0
• Log P: 2.23
• LOG S: -2.43