({5-[(4-chlorophenyl)sulfanyl]furan-2-yl}methyl)(methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase ID: 688807
• Molecular Formular: C18H18ClN3OS
• Molecular Mass: 359.87302
• Monoisotopic Mass: 359.08591089
• SMILES: c1(oc(cc1)CN(C(c1ncncc1)C)C)Sc1ccc(Cl)cc1
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1ccc(o1)Sc1ccc(cc1)Cl
• InChI: InChI=1S/C18H18ClN3OS/c1-13(17-9-10-20-12-21-17)22(2)11-15-5-8-18(23-15)24-16-6-3-14(19)4-7-16/h3-10,12-13H,11H2,1-2H3
• InChIKey: DJBIJJRWBAUHQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({5-[(4-chlorophenyl)sulfanyl]furan-2-yl}methyl)(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC Traditional name: ({5-[(4-chlorophenyl)sulfanyl]furan-2-yl}methyl)(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• Synonyms: ({5-[(4-chlorophenyl)thio]-2-furyl}methyl)methyl(1-pyrimidin-4-ylethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3602269
• LogD (pH = 7.4): 4.2670465
• Log P: 4.308173
• Molar Refractivity: 98.9824 cm^3
• Polarizability: 38.38963 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.88
• LOG S: -4.13
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 6