2-{2-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl}-6-propyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 855183
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: c1([nH]c(=O)cc(n1)CCC)c1c(CN2CC(CC2)(C)C)cccc1
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)c1ccccc1CN1CCC(C1)(C)C
• InChI: InChI=1S/C20H27N3O/c1-4-7-16-12-18(24)22-19(21-16)17-9-6-5-8-15(17)13-23-11-10-20(2,3)14-23/h5-6,8-9,12H,4,7,10-11,13-14H2,1-3H3,(H,21,22,24)
• InChIKey: FQUNOBFTSCCUQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl}-6-propyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-{2-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl}-6-propyl-3H-pyrimidin-4-one
• Synonyms: 2-{2-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl}-6-propylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.813821
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30945316
• LogD (pH = 7.4): 1.7811875
• Log P: 2.9453762
• Molar Refractivity: 99.9177 cm^3
• Polarizability: 37.86906 Å^3
• Polar Surface Area: 44.7 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: 3.57
• LOG S: -4.62
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5