5-(3-{[2-(dimethylamino)ethyl](methyl)amino}piperidine-1-carbonyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 610320
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: c1(C(=O)N2CC(N(CCN(C)C)C)CCC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCCC(C1)N(CCN(C)C)C
• InChI: InChI=1S/C18H27N5O2/c1-13-16(10-14(11-19)17(24)20-13)18(25)23-7-5-6-15(12-23)22(4)9-8-21(2)3/h10,15H,5-9,12H2,1-4H3,(H,20,24)
• InChIKey: BBUNPICZHIKIDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-{[2-(dimethylamino)ethyl](methyl)amino}piperidine-1-carbonyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 5-(3-{[2-(dimethylamino)ethyl](methyl)amino}piperidine-1-carbonyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 5-({3-[[2-(dimethylamino)ethyl](methyl)amino]-1-piperidinyl}carbonyl)-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.884562
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2413383
• LogD (pH = 7.4): -1.8103459
• Log P: -1.7072047
• Molar Refractivity: 99.7822 cm^3
• Polarizability: 37.26288 Å^3
• Polar Surface Area: 79.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.75
• LOG S: -2.65
• Polar Surface Area: 83.44 Å^2
• Rotatable Bonds: 5