5-({4-[4-(aminomethyl)piperidin-1-yl]-6-oxo-1,6-dihydropyridazin-1-yl}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase ID: 491579
• Molecular Formular: C15H21N7O3
• Molecular Mass: 347.37234
• Monoisotopic Mass: 347.17058757
• SMILES: c1(nc(Cn2c(=O)cc(N3CCC(CC3)CN)cn2)on1)C(=O)NC
• Canonical SMILES: NCC1CCN(CC1)c1cnn(c(=O)c1)Cc1onc(n1)C(=O)NC
• InChI: InChI=1S/C15H21N7O3/c1-17-15(24)14-19-12(25-20-14)9-22-13(23)6-11(8-18-22)21-4-2-10(7-16)3-5-21/h6,8,10H,2-5,7,9,16H2,1H3,(H,17,24)
• InChIKey: DNANTYOKSFSWHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({4-[4-(aminomethyl)piperidin-1-yl]-6-oxo-1,6-dihydropyridazin-1-yl}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: 5-({4-[4-(aminomethyl)piperidin-1-yl]-6-oxopyridazin-1-yl}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide
• Synonyms: 5-{[4-[4-(aminomethyl)piperidin-1-yl]-6-oxopyridazin-1(6H)-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.634659
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.327668
• LogD (pH = 7.4): -3.7993524
• Log P: -1.1282588
• Molar Refractivity: 92.9433 cm^3
• Polarizability: 33.426743 Å^3
• Polar Surface Area: 129.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.63
• LOG S: -1.65
• Polar Surface Area: 132.17 Å^2
• Rotatable Bonds: 5