N-(2,2-dimethylpropyl)-5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase ID: 845487
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(NCC(C)(C)C)cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1ccc(nc1)NCC(C)(C)C
• InChI: InChI=1S/C21H31N5O/c1-21(2,3)16-23-19-9-8-17(15-22-19)20(27)26-13-5-4-7-18(26)10-14-25-12-6-11-24-25/h6,8-9,11-12,15,18H,4-5,7,10,13-14,16H2,1-3H3,(H,22,23)
• InChIKey: JZXLKNDEDVPTEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethylpropyl)-5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC Traditional name: N-(2,2-dimethylpropyl)-5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• Synonyms: N-(2,2-dimethylpropyl)-5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}carbonyl)pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8157156
• LogD (pH = 7.4): 2.9409049
• Log P: 2.9427793
• Molar Refractivity: 121.0925 cm^3
• Polarizability: 41.173603 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.01
• LOG S: -4.46
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7