N-methyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide

• ChemBase ID: 832235
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N(CC1CN(c2ccccc2)CC1)C)C
• Canonical SMILES: O=C(N(CC1CCN(C1)c1ccccc1)C)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C19H24N4O3/c1-21(17(24)10-15-11-20-19(26)22(2)18(15)25)12-14-8-9-23(13-14)16-6-4-3-5-7-16/h3-7,11,14H,8-10,12-13H2,1-2H3,(H,20,26)
• InChIKey: RALHFPALBQJNDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
• IUPAC Traditional name: N-methyl-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
• Synonyms: N-methyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-[(1-phenyl-3-pyrrolidinyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.558089
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.35266533
• LogD (pH = 7.4): 0.50161153
• Log P: 0.5041871
• Molar Refractivity: 99.1729 cm^3
• Polarizability: 37.358986 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.16
• LOG S: -2.79
• Polar Surface Area: 78.41 Å^2
• Rotatable Bonds: 5