3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide

• ChemBase ID: 708827
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: O=C(N(CC1CCN(C1)c1ccccc1)C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H24N4O3/c1-21(18(25)9-12-22-11-8-17(24)20-19(22)26)13-15-7-10-23(14-15)16-5-3-2-4-6-16/h2-6,8,11,15H,7,9-10,12-14H2,1H3,(H,20,24,26)
• InChIKey: LOOHWONEOCYVFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
• IUPAC Traditional name: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
• Synonyms: 3-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762041
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5477643
• LogD (pH = 7.4): 0.6951672
• Log P: 0.6993058
• Molar Refractivity: 99.3334 cm^3
• Polarizability: 37.358986 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.04
• LOG S: -3.08
• Polar Surface Area: 78.41 Å^2
• Rotatable Bonds: 6