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

• ChemBase ID: 852864
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(NCC(C)C)cc1
• Canonical SMILES: CC(CNc1ccc(cn1)C(=O)N1CCCCC1CCn1cccn1)C
• InChI: InChI=1S/C20H29N5O/c1-16(2)14-21-19-8-7-17(15-22-19)20(26)25-12-4-3-6-18(25)9-13-24-11-5-10-23-24/h5,7-8,10-11,15-16,18H,3-4,6,9,12-14H2,1-2H3,(H,21,22)
• InChIKey: QLJCWVQBRXOVDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.25
• LOG S: -5.4
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.437054
• LogD (pH = 7.4): 2.5628924
• Log P: 2.5647786
• Molar Refractivity: 116.6944 cm^3
• Polarizability: 39.332542 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4