2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide

• ChemBase ID: 486074
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N(Cc1sccc1)Cc1occc1
• Canonical SMILES: CN(c1cnn(c(=O)c1)CC(=O)N(Cc1cccs1)Cc1ccco1)C
• InChI: InChI=1S/C18H20N4O3S/c1-20(2)14-9-17(23)22(19-10-14)13-18(24)21(11-15-5-3-7-25-15)12-16-6-4-8-26-16/h3-10H,11-13H2,1-2H3
• InChIKey: XPVXXBJGPPZVAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide
• Synonyms: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-(2-furylmethyl)-N-(2-thienylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.496691
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1427934
• LogD (pH = 7.4): 1.1427935
• Log P: 1.1427935
• Molar Refractivity: 100.758 cm^3
• Polarizability: 37.22633 Å^3
• Polar Surface Area: 69.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.21
• LOG S: -3.4
• Polar Surface Area: 71.58 Å^2
• Rotatable Bonds: 7