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

• ChemBase ID: 639701
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(NCC(=C)C)cc1
• Canonical SMILES: CC(=C)CNc1ccc(cn1)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C20H27N5O/c1-16(2)14-21-19-8-7-17(15-22-19)20(26)25-12-4-3-6-18(25)9-13-24-11-5-10-23-24/h5,7-8,10-11,15,18H,1,3-4,6,9,12-14H2,2H3,(H,21,22)
• InChIKey: ZTESXWNRZUAZNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.402664
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1773438
• LogD (pH = 7.4): 2.29337
• Log P: 2.2950864
• Molar Refractivity: 116.3949 cm^3
• Polarizability: 39.09054 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: 2.96
• LOG S: -5.26
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7