N-({1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}methyl)-5-methylpyrazine-2-carboxamide

• ChemBase ID: 764124
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(C(=O)NCC2CN(C/C=C/c3occc3)CCC2)ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)C(=O)NCC1CCCN(C1)C/C=C/c1ccco1
• InChI: InChI=1S/C19H24N4O2/c1-15-11-21-18(13-20-15)19(24)22-12-16-5-2-8-23(14-16)9-3-6-17-7-4-10-25-17/h3-4,6-7,10-11,13,16H,2,5,8-9,12,14H2,1H3,(H,22,24)/b6-3+
• InChIKey: ASOOJGBPVHQMRD-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}methyl)-5-methylpyrazine-2-carboxamide
• IUPAC Traditional name: N-({1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}methyl)-5-methylpyrazine-2-carboxamide
• Synonyms: N-({1-[(2E)-3-(2-furyl)prop-2-en-1-yl]piperidin-3-yl}methyl)-5-methylpyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.870545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.238882
• LogD (pH = 7.4): 0.495361
• Log P: 1.0530368
• Molar Refractivity: 97.4312 cm^3
• Polarizability: 36.8101 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.46
• LOG S: -3.78
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6