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

• ChemBase ID: 399452
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: N1(C(=O)c2cnc(NCc3ccccc3)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)NCc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-4-20-16-25(12-13-26(20)17(2)3)22(27)19-10-11-21(24-15-19)23-14-18-8-6-5-7-9-18/h5-11,15,17,20H,4,12-14,16H2,1-3H3,(H,23,24)
• InChIKey: HAGSIPRBUYKDNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.076283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.94593555
• LogD (pH = 7.4): 2.7673383
• Log P: 3.4048746
• Molar Refractivity: 112.0531 cm^3
• Polarizability: 42.216484 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.0
• LOG S: -4.26
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4