6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 378590
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCN(CCC1)C)C(=O)NC1c2c(CCC1)cccc2
• Canonical SMILES: CN1CCCN(CC1)Cc1ccc(c(=O)[nH]1)C(=O)NC1CCCc2c1cccc2
• InChI: InChI=1S/C23H30N4O2/c1-26-12-5-13-27(15-14-26)16-18-10-11-20(22(28)24-18)23(29)25-21-9-4-7-17-6-2-3-8-19(17)21/h2-3,6,8,10-11,21H,4-5,7,9,12-16H2,1H3,(H,24,28)(H,25,29)
• InChIKey: MPTBHHMKPDEWBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyridine-3-carboxamide
• Synonyms: 6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.207624
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7787758
• LogD (pH = 7.4): -0.21385314
• Log P: 1.2583218
• Molar Refractivity: 117.638 cm^3
• Polarizability: 44.35649 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.95
• LOG S: -2.89
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 4