butyl({[2-(ethylsulfanyl)pyrimidin-5-yl]methyl})(furan-2-ylmethyl)amine

• ChemBase ID: 366422
• Molecular Formular: C16H23N3OS
• Molecular Mass: 305.43832
• Monoisotopic Mass: 305.15618337
• SMILES: c1(ncc(CN(Cc2occc2)CCCC)cn1)SCC
• Canonical SMILES: CCCCN(Cc1ccco1)Cc1cnc(nc1)SCC
• InChI: InChI=1S/C16H23N3OS/c1-3-5-8-19(13-15-7-6-9-20-15)12-14-10-17-16(18-11-14)21-4-2/h6-7,9-11H,3-5,8,12-13H2,1-2H3
• InChIKey: SIZUGBBOKQEUOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl({[2-(ethylsulfanyl)pyrimidin-5-yl]methyl})(furan-2-ylmethyl)amine
• IUPAC Traditional name: butyl({[2-(ethylsulfanyl)pyrimidin-5-yl]methyl})(furan-2-ylmethyl)amine
• Synonyms: N-{[2-(ethylthio)pyrimidin-5-yl]methyl}-N-(2-furylmethyl)butan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4951165
• LogD (pH = 7.4): 3.1954129
• Log P: 3.659784
• Molar Refractivity: 89.6448 cm^3
• Polarizability: 34.3262 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.78
• LOG S: -3.65
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 9