5,6-dimethyl-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 313420
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1c(N2CCN(CCC2)C)nccc1
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C20H27N5O2/c1-14-12-17(20(27)23-15(14)2)19(26)22-13-16-6-4-7-21-18(16)25-9-5-8-24(3)10-11-25/h4,6-7,12H,5,8-11,13H2,1-3H3,(H,22,26)(H,23,27)
• InChIKey: UWAQXGOHCOUVNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5,6-dimethyl-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 5,6-dimethyl-N-{[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.004629
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.335138
• LogD (pH = 7.4): -0.4830513
• Log P: 0.5826538
• Molar Refractivity: 109.0529 cm^3
• Polarizability: 40.19484 Å^3
• Polar Surface Area: 77.57 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: 0.64
• LOG S: -3.6
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4