1,3-dimethyl-6-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 445134
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C(c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1C1CCCN1C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C18H21N3O3/c1-12-7-4-5-8-13(12)14-9-6-10-21(14)17(23)15-11-16(22)20(3)18(24)19(15)2/h4-5,7-8,11,14H,6,9-10H2,1-3H3
• InChIKey: FXCAJHKSTOSFJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-6-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1,3-dimethyl-6-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]pyrimidine-2,4-dione
• Synonyms: 1,3-dimethyl-6-{[2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Polarizability: 34.292015 Å^3
• Polar Surface Area: 60.93 Å^2
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.563556
• LogD (pH = 7.4): 1.5635562
• Log P: 1.5635562
• Molar Refractivity: 91.5486 cm^3
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.02
• LOG S: -3.31
• Polar Surface Area: 64.31 Å^2
• Rotatable Bonds: 2