2-(4-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}phenyl)-6-(pyridin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 750432
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1ccc(CN2CC(CC2)N(C)C)cc1
• Canonical SMILES: CN(C1CCN(C1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1cccnc1)C
• InChI: InChI=1S/C22H25N5O/c1-26(2)19-9-11-27(15-19)14-16-5-7-17(8-6-16)22-24-20(12-21(28)25-22)18-4-3-10-23-13-18/h3-8,10,12-13,19H,9,11,14-15H2,1-2H3,(H,24,25,28)
• InChIKey: YBZSBXRBIXTVPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}phenyl)-6-(pyridin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-(4-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}phenyl)-6-(pyridin-3-yl)-3H-pyrimidin-4-one
• Synonyms: 2-(4-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}phenyl)-6-pyridin-3-ylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.941533
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.270592
• LogD (pH = 7.4): -0.81855965
• Log P: 0.44138274
• Molar Refractivity: 112.6748 cm^3
• Polarizability: 42.626724 Å^3
• Polar Surface Area: 60.83 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: 1.7
• LOG S: -3.39
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5