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

• ChemBase ID: 614612
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(NC)cc1
• Canonical SMILES: CNc1ccc(cn1)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C17H23N5O/c1-18-16-7-6-14(13-19-16)17(23)22-11-3-2-5-15(22)8-12-21-10-4-9-20-21/h4,6-7,9-10,13,15H,2-3,5,8,11-12H2,1H3,(H,18,19)
• InChIKey: UQYNGMWMSABRHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC Traditional name: N-methyl-5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• Synonyms: N-methyl-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): 1.1833467
• LogD (pH = 7.4): 1.3184257
• Log P: 1.3204753
• Molar Refractivity: 102.9502 cm^3
• Polarizability: 33.812866 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.79
• LOG S: -4.13
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4