2-[4-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)phenyl]-6-(pyridin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 666940
• Molecular Formular: C24H23N5O
• Molecular Mass: 397.47232
• Monoisotopic Mass: 397.19026038
• SMILES: n1c([nH]c(=O)cc1c1ccncc1)c1ccc(CN(CCc2ncccc2)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1[nH]c(=O)cc(n1)c1ccncc1)CCc1ccccn1
• InChI: InChI=1S/C24H23N5O/c1-29(15-11-21-4-2-3-12-26-21)17-18-5-7-20(8-6-18)24-27-22(16-23(30)28-24)19-9-13-25-14-10-19/h2-10,12-14,16H,11,15,17H2,1H3,(H,27,28,30)
• InChIKey: WIYHXZLIJNYWDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.254966
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9240758
• LogD (pH = 7.4): 0.74177665
• Log P: 1.7365825
• Molar Refractivity: 118.722 cm^3
• Polarizability: 44.925465 Å^3
• Polar Surface Area: 70.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.97
• LOG S: -2.48
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 7