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

• ChemBase ID: 380981
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(N(CC(C)C)C)cc1
• Canonical SMILES: CC(CN(c1ccc(cn1)C(=O)N1CCCCC1CCn1cccn1)C)C
• InChI: InChI=1S/C21H31N5O/c1-17(2)16-24(3)20-9-8-18(15-22-20)21(27)26-13-5-4-7-19(26)10-14-25-12-6-11-23-25/h6,8-9,11-12,15,17,19H,4-5,7,10,13-14,16H2,1-3H3
• InChIKey: JQHHSUKUBOSCCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(2-methylpropyl)-5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC Traditional name: N-methyl-N-(2-methylpropyl)-5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• Synonyms: N-isobutyl-N-methyl-5-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1068578
• LogD (pH = 7.4): 3.1987278
• Log P: 3.2000442
• Molar Refractivity: 120.9292 cm^3
• Polarizability: 41.173077 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.4
• LOG S: -4.94
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6