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

• ChemBase ID: 475079
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: c1(nc(cc(=O)[nH]1)C(C)(C)C)c1c(CN2CC(CC2)(C)C)cccc1
• Canonical SMILES: O=c1[nH]c(nc(c1)C(C)(C)C)c1ccccc1CN1CCC(C1)(C)C
• InChI: InChI=1S/C21H29N3O/c1-20(2,3)17-12-18(25)23-19(22-17)16-9-7-6-8-15(16)13-24-11-10-21(4,5)14-24/h6-9,12H,10-11,13-14H2,1-5H3,(H,22,23,25)
• InChIKey: AWXJXPBMUIDDMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.811491
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6080061
• LogD (pH = 7.4): 2.0798898
• Log P: 3.2426603
• Molar Refractivity: 104.1864 cm^3
• Polarizability: 39.713974 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: 3.84
• LOG S: -4.96
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4