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

• ChemBase ID: 821752
• Molecular Formular: C23H29N3O2S
• Molecular Mass: 411.56026
• Monoisotopic Mass: 411.19804818
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1cscc1)C)C(=O)NC1C2CC3CC1CC(C2)C3
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NC1C2CC3CC1CC(C2)C3)Cc1cscc1
• InChI: InChI=1S/C23H29N3O2S/c1-26(11-14-4-5-29-13-14)12-19-2-3-20(22(27)24-19)23(28)25-21-17-7-15-6-16(9-17)10-18(21)8-15/h2-5,13,15-18,21H,6-12H2,1H3,(H,24,27)(H,25,28)
• InChIKey: VBFSWUPYDLPZJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.168421
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8392993
• LogD (pH = 7.4): 2.3421187
• Log P: 2.5654655
• Molar Refractivity: 117.0967 cm^3
• Polarizability: 44.514618 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.24
• LOG S: -4.83
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6