5-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 488187
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H21N3O4/c1-20-10-15(16(23)19-18(20)25)17(24)21-7-6-14(9-21)8-12-2-4-13(11-22)5-3-12/h2-5,10,14,22H,6-9,11H2,1H3,(H,19,23,25)
• InChIKey: BLMXMVALLJPSPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-1-methyl-3H-pyrimidine-2,4-dione
• Synonyms: 5-({3-[4-(hydroxymethyl)benzyl]pyrrolidin-1-yl}carbonyl)-1-methylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.976134
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.17768723
• LogD (pH = 7.4): 0.1665873
• Log P: 0.17783083
• Molar Refractivity: 92.0804 cm^3
• Polarizability: 35.011673 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.81
• LOG S: -2.32
• Polar Surface Area: 95.4 Å^2
• Rotatable Bonds: 4