2-(methylamino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase ID: 449603
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: c1(C(=O)NCCC2N(CCC2)C)c(nccc1)NC
• Canonical SMILES: CNc1ncccc1C(=O)NCCC1CCCN1C
• InChI: InChI=1S/C14H22N4O/c1-15-13-12(6-3-8-16-13)14(19)17-9-7-11-5-4-10-18(11)2/h3,6,8,11H,4-5,7,9-10H2,1-2H3,(H,15,16)(H,17,19)
• InChIKey: SSFDHECXPZHEBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-(methylamino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyridine-3-carboxamide
• Synonyms: 2-(methylamino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2625475
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4353862
• LogD (pH = 7.4): -0.8138732
• Log P: 1.0912942
• Molar Refractivity: 78.4792 cm^3
• Polarizability: 28.934162 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.26
• LOG S: -3.04
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5