3-[(1-{[2-(ethylamino)pyrimidin-5-yl]methyl}piperidin-4-yl)methyl]benzoic acid

• ChemBase ID: 514838
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(ncc(CN2CCC(Cc3cc(C(=O)O)ccc3)CC2)cn1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC(CC1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H26N4O2/c1-2-21-20-22-12-17(13-23-20)14-24-8-6-15(7-9-24)10-16-4-3-5-18(11-16)19(25)26/h3-5,11-13,15H,2,6-10,14H2,1H3,(H,25,26)(H,21,22,23)
• InChIKey: LMBUIQSDEVSVDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-{[2-(ethylamino)pyrimidin-5-yl]methyl}piperidin-4-yl)methyl]benzoic acid
• IUPAC Traditional name: 3-[(1-{[2-(ethylamino)pyrimidin-5-yl]methyl}piperidin-4-yl)methyl]benzoic acid
• Synonyms: 3-[(1-{[2-(ethylamino)-5-pyrimidinyl]methyl}-4-piperidinyl)methyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9709685
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.14830074
• LogD (pH = 7.4): 0.1039541
• Log P: 0.15384814
• Molar Refractivity: 104.7962 cm^3
• Polarizability: 38.886574 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.95
• LOG S: -4.3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 7