N-[3-({cyclopropyl[(4-ethoxyphenyl)methyl]amino}methyl)pyridin-2-yl]-2,2-dimethylpropanamide

• ChemBase ID: 689412
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: N(c1c(CN(C2CC2)Cc2ccc(cc2)OCC)cccn1)C(=O)C(C)(C)C
• Canonical SMILES: CCOc1ccc(cc1)CN(C1CC1)Cc1cccnc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C23H31N3O2/c1-5-28-20-12-8-17(9-13-20)15-26(19-10-11-19)16-18-7-6-14-24-21(18)25-22(27)23(2,3)4/h6-9,12-14,19H,5,10-11,15-16H2,1-4H3,(H,24,25,27)
• InChIKey: SGGGLALIZYXPML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({cyclopropyl[(4-ethoxyphenyl)methyl]amino}methyl)pyridin-2-yl]-2,2-dimethylpropanamide
• IUPAC Traditional name: N-[3-({cyclopropyl[(4-ethoxyphenyl)methyl]amino}methyl)pyridin-2-yl]-2,2-dimethylpropanamide
• Synonyms: N-(3-{[cyclopropyl(4-ethoxybenzyl)amino]methyl}pyridin-2-yl)-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.850783
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.781174
• LogD (pH = 7.4): 4.394641
• Log P: 4.717849
• Molar Refractivity: 114.3583 cm^3
• Polarizability: 43.796734 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.48
• LOG S: -4.96
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9