3-{[ethyl(oxolan-2-ylmethyl)amino]methyl}-N-(pyrazin-2-yl)benzamide

• ChemBase ID: 638323
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: C(=O)(Nc1nccnc1)c1cc(CN(CC2OCCC2)CC)ccc1
• Canonical SMILES: CCN(Cc1cccc(c1)C(=O)Nc1nccnc1)CC1CCCO1
• InChI: InChI=1S/C19H24N4O2/c1-2-23(14-17-7-4-10-25-17)13-15-5-3-6-16(11-15)19(24)22-18-12-20-8-9-21-18/h3,5-6,8-9,11-12,17H,2,4,7,10,13-14H2,1H3,(H,21,22,24)
• InChIKey: JLOBVUMARXJUCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[ethyl(oxolan-2-ylmethyl)amino]methyl}-N-(pyrazin-2-yl)benzamide
• IUPAC Traditional name: 3-{[ethyl(oxolan-2-ylmethyl)amino]methyl}-N-(pyrazin-2-yl)benzamide
• Synonyms: 3-{[ethyl(tetrahydrofuran-2-ylmethyl)amino]methyl}-N-pyrazin-2-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.534436
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.723685
• LogD (pH = 7.4): 1.0501819
• Log P: 1.941037
• Molar Refractivity: 99.1372 cm^3
• Polarizability: 37.36472 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.36
• LOG S: -3.69
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7