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

• ChemBase ID: 582801
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(N(CCNC)C)cc1
• Canonical SMILES: CNCCN(c1ccc(cn1)C(=O)N1CCCCC1CCn1cccn1)C
• InChI: InChI=1S/C20H30N6O/c1-21-11-15-24(2)19-8-7-17(16-22-19)20(27)26-13-4-3-6-18(26)9-14-25-12-5-10-23-25/h5,7-8,10,12,16,18,21H,3-4,6,9,11,13-15H2,1-2H3
• InChIKey: WKWZUBREWRDOCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(methylamino)ethyl]-5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC Traditional name: N-methyl-N-[2-(methylamino)ethyl]-5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• Synonyms: N,N'-dimethyl-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: 1
• LogD (pH = 5.5): -1.5845085
• LogD (pH = 7.4): -0.49271885
• Log P: 1.5913377
• Molar Refractivity: 119.9094 cm^3
• Polarizability: 40.859665 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.82
• LOG S: -2.6
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 8