3-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-1-(4-cyano-2-fluorophenyl)urea

• ChemBase ID: 772610
• Molecular Formular: C19H23FN6O
• Molecular Mass: 370.4239232
• Monoisotopic Mass: 370.19173761
• SMILES: n1c(cc(nc1CCCC)C)NCCNC(=O)Nc1c(cc(C#N)cc1)F
• Canonical SMILES: CCCCc1nc(NCCNC(=O)Nc2ccc(cc2F)C#N)cc(n1)C
• InChI: InChI=1S/C19H23FN6O/c1-3-4-5-17-24-13(2)10-18(26-17)22-8-9-23-19(27)25-16-7-6-14(12-21)11-15(16)20/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,22,24,26)(H2,23,25,27)
• InChIKey: GAQPGXQFHURRNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-1-(4-cyano-2-fluorophenyl)urea
• IUPAC Traditional name: 3-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-1-(4-cyano-2-fluorophenyl)urea
• Synonyms: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-N'-(4-cyano-2-fluorophenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.425468
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.123595
• LogD (pH = 7.4): 3.3977711
• Log P: 3.5184057
• Molar Refractivity: 104.7378 cm^3
• Polarizability: 37.70693 Å^3
• Polar Surface Area: 102.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.43
• LOG S: -5.09
• Polar Surface Area: 102.73 Å^2
• Rotatable Bonds: 8