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

• ChemBase ID: 841567
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: c1(nc(cc(=O)[nH]1)C(C)C)c1c(CN2CC(CC2)(C)C)cccc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1ccccc1CN1CCC(C1)(C)C)C(C)C
• InChI: InChI=1S/C20H27N3O/c1-14(2)17-11-18(24)22-19(21-17)16-8-6-5-7-15(16)12-23-10-9-20(3,4)13-23/h5-8,11,14H,9-10,12-13H2,1-4H3,(H,21,22,24)
• InChIKey: GOIQZOQOVCXHCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.812694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22992945
• LogD (pH = 7.4): 1.7017355
• Log P: 2.8652384
• Molar Refractivity: 99.7883 cm^3
• Polarizability: 37.869057 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.44
• LOG S: -4.51
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4