2-{4-[3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanoyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase ID: 580946
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H22N6O2/c1-14-12-15(2)25(19(27)22-14)7-5-17(26)23-8-10-24(11-9-23)18-16(13-20)4-3-6-21-18/h3-4,6,12H,5,7-11H2,1-2H3
• InChIKey: ABEKFZSDYWMWBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanoyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 2-{4-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]piperazin-1-yl}pyridine-3-carbonitrile
• Synonyms: 2-{4-[3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanoyl]piperazin-1-yl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.36106572
• LogD (pH = 7.4): 0.36193302
• Log P: 0.36194408
• Molar Refractivity: 103.0975 cm^3
• Polarizability: 37.821095 Å^3
• Polar Surface Area: 92.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.51
• LOG S: -3.01
• Polar Surface Area: 95.12 Å^2
• Rotatable Bonds: 4