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

• ChemBase ID: 712848
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(C(=O)NCC2CN(C/C(=C/c3occc3)/C)CC2)ncc(nc1)C
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCC(C1)CNC(=O)c1cnc(cn1)C
• InChI: InChI=1S/C19H24N4O2/c1-14(8-17-4-3-7-25-17)12-23-6-5-16(13-23)10-22-19(24)18-11-20-15(2)9-21-18/h3-4,7-9,11,16H,5-6,10,12-13H2,1-2H3,(H,22,24)/b14-8+
• InChIKey: SSWDQNMSTRAYSB-RIYZIHGNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.870536
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8181524
• LogD (pH = 7.4): -0.044394307
• Log P: 0.85182947
• Molar Refractivity: 97.1122 cm^3
• Polarizability: 36.809917 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: 2.62
• LOG S: -3.92
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6