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

• ChemBase ID: 430717
• Molecular Formular: C16H26N4O
• Molecular Mass: 290.40384
• Monoisotopic Mass: 290.21066147
• SMILES: N1(C(=O)c2cnc(NC)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)NC
• InChI: InChI=1S/C16H26N4O/c1-5-14-11-19(8-9-20(14)12(2)3)16(21)13-6-7-15(17-4)18-10-13/h6-7,10,12,14H,5,8-9,11H2,1-4H3,(H,17,18)
• InChIKey: OEAWUALVQYYUQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.79242074
• LogD (pH = 7.4): 1.0416627
• Log P: 1.6804014
• Molar Refractivity: 87.4405 cm^3
• Polarizability: 32.61407 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.56
• LOG S: -2.29
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 1