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

• ChemBase ID: 359636
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(N(CCC)C)cc1
• Canonical SMILES: CCCN(c1ccc(cn1)C(=O)N1CCCCC1CCn1cccn1)C
• InChI: InChI=1S/C20H29N5O/c1-3-12-23(2)19-9-8-17(16-21-19)20(26)25-14-5-4-7-18(25)10-15-24-13-6-11-22-24/h6,8-9,11,13,16,18H,3-5,7,10,12,14-15H2,1-2H3
• InChIKey: BCYWQZUNIUQZAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7413769
• LogD (pH = 7.4): 2.833747
• Log P: 2.8350713
• Molar Refractivity: 116.4576 cm^3
• Polarizability: 39.332016 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: 3
• H Donor: 0
• Log P: 2.53
• LOG S: -3.95
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 7