4-[(4-{6-[ethyl(methyl)amino]pyrimidin-4-yl}piperazin-1-yl)methyl]benzoic acid

• ChemBase ID: 320847
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(cc(ncn1)N(CC)C)N1CCN(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: CCN(c1ncnc(c1)N1CCN(CC1)Cc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C19H25N5O2/c1-3-22(2)17-12-18(21-14-20-17)24-10-8-23(9-11-24)13-15-4-6-16(7-5-15)19(25)26/h4-7,12,14H,3,8-11,13H2,1-2H3,(H,25,26)
• InChIKey: UNIOXLFSILPZMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-{6-[ethyl(methyl)amino]pyrimidin-4-yl}piperazin-1-yl)methyl]benzoic acid
• IUPAC Traditional name: 4-[(4-{6-[ethyl(methyl)amino]pyrimidin-4-yl}piperazin-1-yl)methyl]benzoic acid
• Synonyms: 4-[(4-{6-[ethyl(methyl)amino]pyrimidin-4-yl}piperazin-1-yl)methyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6801145
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.33153716
• LogD (pH = 7.4): 0.2677894
• Log P: 0.3256489
• Molar Refractivity: 104.874 cm^3
• Polarizability: 38.25813 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.51
• LOG S: -2.23
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 6