2-(2-{[(2-methoxyphenyl)methyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)-2-methylpropanoic acid

• ChemBase ID: 742635
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NCc1c(OC)cccc1)N1CCOCC1
• Canonical SMILES: COc1ccccc1CNc1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C20H26N4O4/c1-20(2,18(25)26)15-13-22-19(23-17(15)24-8-10-28-11-9-24)21-12-14-6-4-5-7-16(14)27-3/h4-7,13H,8-12H2,1-3H3,(H,25,26)(H,21,22,23)
• InChIKey: HRIPKYSOQYYOEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(2-methoxyphenyl)methyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(2-{[(2-methoxyphenyl)methyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)-2-methylpropanoic acid
• Synonyms: 2-{2-[(2-methoxybenzyl)amino]-4-morpholin-4-ylpyrimidin-5-yl}-2-methylpropanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5854936
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.2849882
• LogD (pH = 7.4): 0.634628
• Log P: 1.3057541
• Molar Refractivity: 108.1376 cm^3
• Polarizability: 40.005108 Å^3
• Polar Surface Area: 96.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.03
• LOG S: -2.5
• Polar Surface Area: 96.81 Å^2
• Rotatable Bonds: 7