N-({1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)-5-methylpyrazine-2-carboxamide

• ChemBase ID: 733318
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c1(C(=O)NCC2CN(Cc3ncc(cc3)CC)CC2)ncc(nc1)C
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(C1)CNC(=O)c1cnc(cn1)C
• InChI: InChI=1S/C19H25N5O/c1-3-15-4-5-17(21-9-15)13-24-7-6-16(12-24)10-23-19(25)18-11-20-14(2)8-22-18/h4-5,8-9,11,16H,3,6-7,10,12-13H2,1-2H3,(H,23,25)
• InChIKey: VSQNNWYZIIUENF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)-5-methylpyrazine-2-carboxamide
• IUPAC Traditional name: N-({1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)-5-methylpyrazine-2-carboxamide
• Synonyms: N-({1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)-5-methylpyrazine-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.23
• LOG S: -1.43
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 97.0838 cm^3
• Polarizability: 37.287052 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.870535
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2890311
• LogD (pH = 7.4): 0.37051442
• Log P: 0.7600954