3-[2-(dimethylamino)ethyl]-1-(6-fluoropyridin-3-yl)-3-methylurea

• ChemBase ID: 432966
• Molecular Formular: C11H17FN4O
• Molecular Mass: 240.2772832
• Monoisotopic Mass: 240.1386394
• SMILES: C(=O)(Nc1cnc(F)cc1)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)Nc1ccc(nc1)F)C)C
• InChI: InChI=1S/C11H17FN4O/c1-15(2)6-7-16(3)11(17)14-9-4-5-10(12)13-8-9/h4-5,8H,6-7H2,1-3H3,(H,14,17)
• InChIKey: JXKPJODEGJXZPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethylamino)ethyl]-1-(6-fluoropyridin-3-yl)-3-methylurea
• IUPAC Traditional name: 3-[2-(dimethylamino)ethyl]-1-(6-fluoropyridin-3-yl)-3-methylurea
• Synonyms: N-[2-(dimethylamino)ethyl]-N'-(6-fluoropyridin-3-yl)-N-methylurea

CALCULATED PROPERTIES

JChem

• Log P: 0.66236746
• Molar Refractivity: 66.4844 cm^3
• Polarizability: 24.043472 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.259532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1911385
• LogD (pH = 7.4): -0.43561423

供应商提供(Chembridge)

• Log P: 0.38
• LOG S: -1.28
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1