2-hydroxy-3-(2-methylphenoxy)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}propanamide

• ChemBase ID: 836191
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)C(COc1c(C)cccc1)O
• Canonical SMILES: O=C(C(COc1ccccc1C)O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C19H24N4O4/c1-14-4-2-3-5-17(14)27-12-16(24)19(25)20-11-15-10-18(22-13-21-15)23-6-8-26-9-7-23/h2-5,10,13,16,24H,6-9,11-12H2,1H3,(H,20,25)
• InChIKey: WNVRZHIMOLJFNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-(2-methylphenoxy)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}propanamide
• IUPAC Traditional name: 2-hydroxy-3-(2-methylphenoxy)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}propanamide
• Synonyms: 2-hydroxy-3-(2-methylphenoxy)-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.252531
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.0870224
• LogD (pH = 7.4): 1.1116729
• Log P: 1.1120026
• Molar Refractivity: 100.9748 cm^3
• Polarizability: 38.274616 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: 0.64
• LOG S: -2.46
• Polar Surface Area: 96.81 Å^2
• Rotatable Bonds: 7