3-cyclopropyl-1-(6-methylpyridin-3-yl)-3-[(3-methylthiophen-2-yl)methyl]urea

• ChemBase ID: 663323
• Molecular Formular: C16H19N3OS
• Molecular Mass: 301.40656
• Monoisotopic Mass: 301.12488324
• SMILES: C(=O)(N(Cc1c(ccs1)C)C1CC1)Nc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)NC(=O)N(C1CC1)Cc1sccc1C
• InChI: InChI=1S/C16H19N3OS/c1-11-7-8-21-15(11)10-19(14-5-6-14)16(20)18-13-4-3-12(2)17-9-13/h3-4,7-9,14H,5-6,10H2,1-2H3,(H,18,20)
• InChIKey: UGNKDCHHWDQFRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-1-(6-methylpyridin-3-yl)-3-[(3-methylthiophen-2-yl)methyl]urea
• IUPAC Traditional name: 3-cyclopropyl-1-(6-methylpyridin-3-yl)-3-[(3-methylthiophen-2-yl)methyl]urea
• Synonyms: N-cyclopropyl-N'-(6-methylpyridin-3-yl)-N-[(3-methyl-2-thienyl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.280703
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7504265
• LogD (pH = 7.4): 2.8532977
• Log P: 2.854801
• Molar Refractivity: 85.5806 cm^3
• Polarizability: 32.01333 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.73
• LOG S: -3.73
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4