3-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]-N-methylpyridin-2-amine

• ChemBase ID: 648297
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: C(=O)(N1C(COCC)CCC1)c1c(nccc1)NC
• Canonical SMILES: CCOCC1CCCN1C(=O)c1cccnc1NC
• InChI: InChI=1S/C14H21N3O2/c1-3-19-10-11-6-5-9-17(11)14(18)12-7-4-8-16-13(12)15-2/h4,7-8,11H,3,5-6,9-10H2,1-2H3,(H,15,16)
• InChIKey: WKFZPLPCPBPRSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]-N-methylpyridin-2-amine
• IUPAC Traditional name: 3-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]-N-methylpyridin-2-amine
• Synonyms: 3-{[2-(ethoxymethyl)pyrrolidin-1-yl]carbonyl}-N-methylpyridin-2-amine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.5426068
• Log P: 1.5461985
• Molar Refractivity: 76.2835 cm^3
• Polarizability: 28.111073 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 19.856153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3298776

供应商提供(Chembridge)

• Log P: 1.3
• LOG S: -2.23
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1