5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]pyridin-2-amine

• ChemBase ID: 591820
• Molecular Formular: C21H27N7O
• Molecular Mass: 393.48538
• Monoisotopic Mass: 393.22770852
• SMILES: N1(C(=O)c2cnc(NCCc3cn(nc3)C)cc2)CC(Cn2cncc2)CCC1
• Canonical SMILES: Cn1ncc(c1)CCNc1ccc(cn1)C(=O)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C21H27N7O/c1-26-13-17(11-25-26)6-7-23-20-5-4-19(12-24-20)21(29)28-9-2-3-18(15-28)14-27-10-8-22-16-27/h4-5,8,10-13,16,18H,2-3,6-7,9,14-15H2,1H3,(H,23,24)
• InChIKey: KVJLZRSIYLCMQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]pyridin-2-amine
• IUPAC Traditional name: 5-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridin-2-amine
• Synonyms: 5-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.31858525
• LogD (pH = 7.4): 0.90877527
• Log P: 0.9790419
• Molar Refractivity: 125.6429 cm^3
• Polarizability: 41.911716 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.91
• LOG S: -4.95
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 7