3-(2-cyclopropylphenyl)-1-{2-[(3-methylpyridin-2-yl)amino]ethyl}urea

• ChemBase ID: 536111
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: C(=O)(Nc1c(C2CC2)cccc1)NCCNc1ncccc1C
• Canonical SMILES: O=C(Nc1ccccc1C1CC1)NCCNc1ncccc1C
• InChI: InChI=1S/C18H22N4O/c1-13-5-4-10-19-17(13)20-11-12-21-18(23)22-16-7-3-2-6-15(16)14-8-9-14/h2-7,10,14H,8-9,11-12H2,1H3,(H,19,20)(H2,21,22,23)
• InChIKey: XLTMCKLBKCZLKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-cyclopropylphenyl)-1-{2-[(3-methylpyridin-2-yl)amino]ethyl}urea
• IUPAC Traditional name: 3-(2-cyclopropylphenyl)-1-{2-[(3-methylpyridin-2-yl)amino]ethyl}urea
• Synonyms: N-(2-cyclopropylphenyl)-N'-{2-[(3-methylpyridin-2-yl)amino]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.594979
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7942299
• LogD (pH = 7.4): 2.8766067
• Log P: 3.0470755
• Molar Refractivity: 94.3636 cm^3
• Polarizability: 34.502197 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.47
• LOG S: -4.43
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 6