1,4,6-trimethyl-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 496123
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NCc1c(N2CCN(CCC2)C)nccc1
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNC(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C21H29N5O2/c1-15-13-16(2)25(4)21(28)18(15)20(27)23-14-17-7-5-8-22-19(17)26-10-6-9-24(3)11-12-26/h5,7-8,13H,6,9-12,14H2,1-4H3,(H,23,27)
• InChIKey: WSZWFYLPAVZAEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,6-trimethyl-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1,4,6-trimethyl-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-2-oxopyridine-3-carboxamide
• Synonyms: 1,4,6-trimethyl-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.128182
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1115012
• LogD (pH = 7.4): -0.2593312
• Log P: 0.8063299
• Molar Refractivity: 113.9496 cm^3
• Polarizability: 42.03499 Å^3
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.71
• LOG S: -2.6
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4