4-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-N-methylpyridin-2-amine

• ChemBase ID: 844390
• Molecular Formular: C15H21N3O
• Molecular Mass: 259.34674
• Monoisotopic Mass: 259.16846231
• SMILES: N1(C(=O)c2cc(ncc2)NC)C(C=CC1)CCCC
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1ccnc(c1)NC
• InChI: InChI=1S/C15H21N3O/c1-3-4-6-13-7-5-10-18(13)15(19)12-8-9-17-14(11-12)16-2/h5,7-9,11,13H,3-4,6,10H2,1-2H3,(H,16,17)
• InChIKey: ZJDHTNGJYLQKDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-N-methylpyridin-2-amine
• IUPAC Traditional name: 4-(2-butyl-2,5-dihydropyrrole-1-carbonyl)-N-methylpyridin-2-amine
• Synonyms: 4-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-N-methylpyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2196956
• LogD (pH = 7.4): 2.3035376
• Log P: 2.3047268
• Molar Refractivity: 79.7746 cm^3
• Polarizability: 29.004322 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.52
• LOG S: -3.24
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5