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

• ChemBase ID: 748170
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(NCCC)cc1
• Canonical SMILES: CCCNc1ccc(cn1)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C19H27N5O/c1-2-10-20-18-8-7-16(15-21-18)19(25)24-13-4-3-6-17(24)9-14-23-12-5-11-22-23/h5,7-8,11-12,15,17H,2-4,6,9-10,13-14H2,1H3,(H,20,21)
• InChIKey: VJTSLRGGMDMSRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0714204
• LogD (pH = 7.4): 2.1979084
• Log P: 2.1998057
• Molar Refractivity: 112.2228 cm^3
• Polarizability: 37.492 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: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -5.0
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5