2-(4-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}piperidin-1-yl)pyridine-4-carbonitrile

• ChemBase ID: 606692
• Molecular Formular: C19H26N6
• Molecular Mass: 338.44994
• Monoisotopic Mass: 338.22189486
• SMILES: n1[nH]c(c(c1C)CCCNC1CCN(c2nccc(C#N)c2)CC1)C
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H26N6/c1-14-18(15(2)24-23-14)4-3-8-21-17-6-10-25(11-7-17)19-12-16(13-20)5-9-22-19/h5,9,12,17,21H,3-4,6-8,10-11H2,1-2H3,(H,23,24)
• InChIKey: OYZXBSPYBFJLHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}piperidin-1-yl)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-(4-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}piperidin-1-yl)pyridine-4-carbonitrile
• Synonyms: 2-(4-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}piperidin-1-yl)isonicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.410576
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1803464
• LogD (pH = 7.4): -0.63025206
• Log P: 2.0507476
• Molar Refractivity: 101.9184 cm^3
• Polarizability: 37.778915 Å^3
• Polar Surface Area: 80.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.47
• LOG S: -2.18
• Polar Surface Area: 80.63 Å^2
• Rotatable Bonds: 6