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

• ChemBase ID: 576007
• Molecular Formular: C21H32N6O
• Molecular Mass: 384.51838
• Monoisotopic Mass: 384.26375967
• SMILES: N1(C(=O)c2cnc(NCCn3nc(cc3)C)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)NCCn1ccc(n1)C
• InChI: InChI=1S/C21H32N6O/c1-5-19-15-25(12-13-27(19)16(2)3)21(28)18-6-7-20(23-14-18)22-9-11-26-10-8-17(4)24-26/h6-8,10,14,16,19H,5,9,11-13,15H2,1-4H3,(H,22,23)
• InChIKey: NZAKJTVTPLWURN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.716507
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.42370823
• LogD (pH = 7.4): 1.4033586
• Log P: 2.0413525
• Molar Refractivity: 125.0244 cm^3
• Polarizability: 42.54124 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.01
• LOG S: -4.2
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 5