N-(adamantan-2-ylmethyl)-6-{[methyl(thiophen-3-ylmethyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 769624
• Molecular Formular: C24H31N3O2S
• Molecular Mass: 425.58684
• Monoisotopic Mass: 425.21369825
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1cscc1)C)C(=O)NCC1C2CC3CC1CC(C2)C3
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NCC1C2CC3CC1CC(C2)C3)Cc1cscc1
• InChI: InChI=1S/C24H31N3O2S/c1-27(12-15-4-5-30-14-15)13-20-2-3-21(24(29)26-20)23(28)25-11-22-18-7-16-6-17(9-18)10-19(22)8-16/h2-5,14,16-19,22H,6-13H2,1H3,(H,25,28)(H,26,29)
• InChIKey: NNHCDKUBHQAIBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-2-ylmethyl)-6-{[methyl(thiophen-3-ylmethyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(adamantan-2-ylmethyl)-6-{[methyl(thiophen-3-ylmethyl)amino]methyl}-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-(2-adamantylmethyl)-6-{[methyl(3-thienylmethyl)amino]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.168502
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9984049
• LogD (pH = 7.4): 2.5012243
• Log P: 2.7245708
• Molar Refractivity: 121.9815 cm^3
• Polarizability: 46.354393 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.86
• LOG S: -5.22
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 7