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

• ChemBase ID: 860898
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1ccc(CN2CC(=O)NCC2)cc1
• Canonical SMILES: O=C1NCCN(C1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1cccnc1
• InChI: InChI=1S/C20H19N5O2/c26-18-10-17(16-2-1-7-21-11-16)23-20(24-18)15-5-3-14(4-6-15)12-25-9-8-22-19(27)13-25/h1-7,10-11H,8-9,12-13H2,(H,22,27)(H,23,24,26)
• InChIKey: PXCXRNHZPNYRKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.042611
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.64312255
• LogD (pH = 7.4): 0.05789952
• Log P: 0.089911185
• Molar Refractivity: 102.9236 cm^3
• Polarizability: 38.618046 Å^3
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.93
• LOG S: -2.63
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4