2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxo-N-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 422416
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(c(n(c(cc1=O)C)CC1N(CCC1)CC)CC)C(=O)NCc1ncccc1
• Canonical SMILES: CCN1CCCC1Cn1c(C)cc(=O)c(c1CC)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H30N4O2/c1-4-19-21(22(28)24-14-17-9-6-7-11-23-17)20(27)13-16(3)26(19)15-18-10-8-12-25(18)5-2/h6-7,9,11,13,18H,4-5,8,10,12,14-15H2,1-3H3,(H,24,28)
• InChIKey: RKIFWXQTMMJXMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxo-N-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxo-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• Synonyms: 2-ethyl-1-[(1-ethyl-2-pyrrolidinyl)methyl]-6-methyl-4-oxo-N-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.727837
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.958543
• LogD (pH = 7.4): 0.78933513
• Log P: 2.0167336
• Molar Refractivity: 113.7789 cm^3
• Polarizability: 42.73654 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -3.27
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5