3-{2-[cyclopentyl(methyl)amino]ethyl}-3-methyl-1-[3-(methylsulfanyl)phenyl]urea

• ChemBase ID: 377386
• Molecular Formular: C17H27N3OS
• Molecular Mass: 321.48078
• Monoisotopic Mass: 321.1874835
• SMILES: C(=O)(Nc1cc(SC)ccc1)N(CCN(C1CCCC1)C)C
• Canonical SMILES: CSc1cccc(c1)NC(=O)N(CCN(C1CCCC1)C)C
• InChI: InChI=1S/C17H27N3OS/c1-19(15-8-4-5-9-15)11-12-20(2)17(21)18-14-7-6-10-16(13-14)22-3/h6-7,10,13,15H,4-5,8-9,11-12H2,1-3H3,(H,18,21)
• InChIKey: ULUMOGNDTKLDFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[cyclopentyl(methyl)amino]ethyl}-3-methyl-1-[3-(methylsulfanyl)phenyl]urea
• IUPAC Traditional name: 3-{2-[cyclopentyl(methyl)amino]ethyl}-3-methyl-1-[3-(methylsulfanyl)phenyl]urea
• Synonyms: N-{2-[cyclopentyl(methyl)amino]ethyl}-N-methyl-N'-[3-(methylthio)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2136755
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.023814198
• LogD (pH = 7.4): 1.3532791
• Log P: 3.3263264
• Molar Refractivity: 96.5823 cm^3
• Polarizability: 36.760555 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.15
• LOG S: -4.24
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6