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

• ChemBase ID: 818431
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(NCCNC)cc1
• Canonical SMILES: CNCCNc1ccc(cn1)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C19H28N6O/c1-20-10-11-21-18-7-6-16(15-22-18)19(26)25-13-3-2-5-17(25)8-14-24-12-4-9-23-24/h4,6-7,9,12,15,17,20H,2-3,5,8,10-11,13-14H2,1H3,(H,21,22)
• InChIKey: IYSUYIAMCKTCQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2218697
• LogD (pH = 7.4): -1.1368446
• Log P: 0.9560719
• Molar Refractivity: 115.6746 cm^3
• Polarizability: 39.019928 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.6
• LOG S: -2.31
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 8