1-{2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 700135
• Molecular Formular: C19H23N3O5
• Molecular Mass: 373.40302
• Monoisotopic Mass: 373.16377085
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)Cn1cc(C)c(=O)[nH]c1=O)OC
• InChI: InChI=1S/C19H23N3O5/c1-12-9-22(19(25)20-18(12)24)11-17(23)21-7-6-13(10-21)15-8-14(26-2)4-5-16(15)27-3/h4-5,8-9,13H,6-7,10-11H2,1-3H3,(H,20,24,25)
• InChIKey: YCEZLQYGORKXRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-{2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-5-methyl-3H-pyrimidine-2,4-dione
• Synonyms: 1-{2-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-2-oxoethyl}-5-methyl-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.001405
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4715466
• LogD (pH = 7.4): 0.4704865
• Log P: 0.47156012
• Molar Refractivity: 97.9573 cm^3
• Polarizability: 37.61321 Å^3
• Polar Surface Area: 88.18 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: 1.13
• LOG S: -2.89
• Polar Surface Area: 93.63 Å^2
• Rotatable Bonds: 5