5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-N-[2-(furan-2-yl)ethyl]pyridin-2-amine

• ChemBase ID: 682124
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: N1(C(=O)c2cnc(NCCc3occc3)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)NCCc1ccco1
• InChI: InChI=1S/C21H30N4O2/c1-4-18-15-24(11-12-25(18)16(2)3)21(26)17-7-8-20(23-14-17)22-10-9-19-6-5-13-27-19/h5-8,13-14,16,18H,4,9-12,15H2,1-3H3,(H,22,23)
• InChIKey: TUNOCAJFNRKFEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-N-[2-(furan-2-yl)ethyl]pyridin-2-amine
• IUPAC Traditional name: 5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-N-[2-(furan-2-yl)ethyl]pyridin-2-amine
• Synonyms: 5-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-N-[2-(2-furyl)ethyl]-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.058976315
• LogD (pH = 7.4): 1.8869075
• Log P: 2.525081
• Molar Refractivity: 109.3094 cm^3
• Polarizability: 40.839527 Å^3
• Polar Surface Area: 61.61 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: 3.83
• LOG S: -3.73
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 5