6-{[cyclopropyl(propyl)amino]methyl}-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 523044
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: c1(c(=O)[nH]c(cc1)CN(C1CC1)CCC)C(=O)NC1c2c(CCC1)cccc2
• Canonical SMILES: CCCN(C1CC1)Cc1ccc(c(=O)[nH]1)C(=O)NC1CCCc2c1cccc2
• InChI: InChI=1S/C23H29N3O2/c1-2-14-26(18-11-12-18)15-17-10-13-20(22(27)24-17)23(28)25-21-9-5-7-16-6-3-4-8-19(16)21/h3-4,6,8,10,13,18,21H,2,5,7,9,11-12,14-15H2,1H3,(H,24,27)(H,25,28)
• InChIKey: JQBOSFNAGIIWRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.185116
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1081081
• LogD (pH = 7.4): 1.8653699
• Log P: 2.8042805
• Molar Refractivity: 113.2063 cm^3
• Polarizability: 42.83037 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: 2.21
• LOG S: -3.85
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 7