2-[4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase ID: 573503
• Molecular Formular: C17H18N6O3
• Molecular Mass: 354.36322
• Monoisotopic Mass: 354.14403847
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C17H18N6O3/c1-20-13(10-14(24)21(2)17(20)26)16(25)23-8-6-22(7-9-23)15-12(11-18)4-3-5-19-15/h3-5,10H,6-9H2,1-2H3
• InChIKey: FUZIKJLHINGCNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-[4-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• Synonyms: 2-{4-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)carbonyl]-1-piperazinyl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.16965994
• LogD (pH = 7.4): -0.16879284
• Log P: -0.16878177
• Molar Refractivity: 95.1104 cm^3
• Polarizability: 34.682693 Å^3
• Polar Surface Area: 100.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.24
• LOG S: -3.15
• Polar Surface Area: 104.23 Å^2
• Rotatable Bonds: 2