2-cyclopropyl-5-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 632942
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)c1cnc([nH]c1=O)C1CC1)OC
• InChI: InChI=1S/C20H23N3O4/c1-26-14-5-6-17(27-2)15(9-14)13-7-8-23(11-13)20(25)16-10-21-18(12-3-4-12)22-19(16)24/h5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3,(H,21,22,24)
• InChIKey: OAYFIWQDILKMGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-5-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-cyclopropyl-5-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-3H-pyrimidin-4-one
• Synonyms: 2-cyclopropyl-5-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.947184
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0874586
• LogD (pH = 7.4): 1.076851
• Log P: 1.0875967
• Molar Refractivity: 99.4728 cm^3
• Polarizability: 38.208652 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.62
• LOG S: -2.42
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 5