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

• ChemBase ID: 648988
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cn1)C(=O)N1CCCCC1CCn1cccn1)CC
• InChI: InChI=1S/C20H29N5O/c1-3-23(4-2)19-10-9-17(16-21-19)20(26)25-14-6-5-8-18(25)11-15-24-13-7-12-22-24/h7,9-10,12-13,16,18H,3-6,8,11,14-15H2,1-2H3
• InChIKey: BTOVTYNZGSGYGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC Traditional name: N,N-diethyl-5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• Synonyms: N,N-diethyl-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): 2.5810409
• LogD (pH = 7.4): 2.668117
• Log P: 2.669357
• Molar Refractivity: 116.6822 cm^3
• Polarizability: 39.33192 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: 3.01
• LOG S: -4.73
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4