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

• ChemBase ID: 826896
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1c(C)cc([nH]c1=O)C)CCc1ccccn1
• InChI: InChI=1S/C22H25N5O2/c1-15-13-16(2)26-22(29)19(15)21(28)25-14-17-7-6-11-24-20(17)27(3)12-9-18-8-4-5-10-23-18/h4-8,10-11,13H,9,12,14H2,1-3H3,(H,25,28)(H,26,29)
• InChIKey: YMFVCPOTYLXMQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.034793
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5360078
• LogD (pH = 7.4): 1.4703634
• Log P: 1.5008599
• Molar Refractivity: 114.7703 cm^3
• Polarizability: 42.489418 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.17
• LOG S: -5.44
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7