N-(6-chloro-2-methylpyridin-3-yl)-2-(pyridin-2-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 864706
• Molecular Formular: C16H17ClN4O
• Molecular Mass: 316.78538
• Monoisotopic Mass: 316.10908886
• SMILES: C(=O)(N1C(c2ncccc2)CCC1)Nc1c(nc(cc1)Cl)C
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)Nc1ccc(nc1C)Cl
• InChI: InChI=1S/C16H17ClN4O/c1-11-12(7-8-15(17)19-11)20-16(22)21-10-4-6-14(21)13-5-2-3-9-18-13/h2-3,5,7-9,14H,4,6,10H2,1H3,(H,20,22)
• InChIKey: UOXUEWYZUMMSNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-chloro-2-methylpyridin-3-yl)-2-(pyridin-2-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(6-chloro-2-methylpyridin-3-yl)-2-(pyridin-2-yl)pyrrolidine-1-carboxamide
• Synonyms: N-(6-chloro-2-methylpyridin-3-yl)-2-pyridin-2-ylpyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.247766
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2544606
• LogD (pH = 7.4): 2.2685204
• Log P: 2.2687087
• Molar Refractivity: 86.9116 cm^3
• Polarizability: 32.643837 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.9
• LOG S: -1.83
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2