2-{4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase ID: 480666
• Molecular Formular: C18H23N7
• Molecular Mass: 337.42212
• Monoisotopic Mass: 337.20149377
• SMILES: n1c(c(c(nc1N(C)C)C)C)N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C18H23N7/c1-13-14(2)21-18(23(3)4)22-16(13)24-8-10-25(11-9-24)17-15(12-19)6-5-7-20-17/h5-7H,8-11H2,1-4H3
• InChIKey: MGYLDWOZPDZVNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 2-{4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl}pyridine-3-carbonitrile
• Synonyms: 2-{4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.5049262
• LogD (pH = 7.4): 2.8325431
• Log P: 3.1549795
• Molar Refractivity: 101.8985 cm^3
• Polarizability: 36.334698 Å^3
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.47
• LOG S: -4.04
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 3