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

• ChemBase ID: 460097
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1ccc(CN2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1cccnc1
• InChI: InChI=1S/C21H23N5O/c1-25-9-11-26(12-10-25)15-16-4-6-17(7-5-16)21-23-19(13-20(27)24-21)18-3-2-8-22-14-18/h2-8,13-14H,9-12,15H2,1H3,(H,23,24,27)
• InChIKey: YLBNKLQFQHQVDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.125748
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5646679
• LogD (pH = 7.4): 0.19692789
• Log P: 0.88856196
• Molar Refractivity: 108.1392 cm^3
• Polarizability: 40.78264 Å^3
• Polar Surface Area: 60.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.84
• LOG S: -3.41
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4