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

• ChemBase ID: 719022
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(NC(C)C)cc1
• Canonical SMILES: CC(Nc1ccc(cn1)C(=O)N1CCCCC1CCn1cccn1)C
• InChI: InChI=1S/C19H27N5O/c1-15(2)22-18-8-7-16(14-20-18)19(25)24-12-4-3-6-17(24)9-13-23-11-5-10-21-23/h5,7-8,10-11,14-15,17H,3-4,6,9,12-13H2,1-2H3,(H,20,22)
• InChIKey: XYPZPSPVKOSSDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC Traditional name: N-isopropyl-5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• Synonyms: N-isopropyl-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): 1.9724953
• LogD (pH = 7.4): 2.0920808
• Log P: 2.0938582
• Molar Refractivity: 112.1176 cm^3
• Polarizability: 37.49191 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.63
• LOG S: -5.0
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5