N-[4-({[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase ID: 681524
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: n1c(cc(nc1C)CCNC(=O)COc1ccc(NC(=O)CC)cc1)O
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C18H22N4O4/c1-3-16(23)22-13-4-6-15(7-5-13)26-11-18(25)19-9-8-14-10-17(24)21-12(2)20-14/h4-7,10H,3,8-9,11H2,1-2H3,(H,19,25)(H,22,23)(H,20,21,24)
• InChIKey: OFZBWFNCZAIWKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC Traditional name: N-[4-({[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide
• Synonyms: N-[4-(2-{[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]amino}-2-oxoethoxy)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.00584
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.728218
• LogD (pH = 7.4): 1.7282203
• Log P: 1.728231
• Molar Refractivity: 97.1875 cm^3
• Polarizability: 36.522556 Å^3
• Polar Surface Area: 113.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.29
• LOG S: -2.92
• Polar Surface Area: 113.44 Å^2
• Rotatable Bonds: 8