2-{4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase ID: 679008
• Molecular Formular: C20H17N7O
• Molecular Mass: 371.39528
• Monoisotopic Mass: 371.1494582
• SMILES: C(=O)(N1CCN(c2c(C#N)cccn2)CC1)c1cnc(nc1)c1cnccc1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C20H17N7O/c21-11-15-3-2-6-23-19(15)26-7-9-27(10-8-26)20(28)17-13-24-18(25-14-17)16-4-1-5-22-12-16/h1-6,12-14H,7-10H2
• InChIKey: DWTOXDSAHRGSRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 2-{4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• Synonyms: 2-(4-{[2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-1-piperazinyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.4737663
• LogD (pH = 7.4): 1.4828517
• Log P: 1.4829688
• Molar Refractivity: 115.2751 cm^3
• Polarizability: 39.070263 Å^3
• Polar Surface Area: 98.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.28
• LOG S: -3.24
• Polar Surface Area: 98.9 Å^2
• Rotatable Bonds: 3