N-[2-(dimethylamino)ethyl]-3-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase ID: 692476
• Molecular Formular: C20H24N4O2S
• Molecular Mass: 384.49516
• Monoisotopic Mass: 384.16199703
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N(Cc1sc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1nn(C)c(=O)c2c1cccc2)Cc1ccc(s1)C)C
• InChI: InChI=1S/C20H24N4O2S/c1-14-9-10-15(27-14)13-24(12-11-22(2)3)20(26)18-16-7-5-6-8-17(16)19(25)23(4)21-18/h5-10H,11-13H2,1-4H3
• InChIKey: XZCOFKDZHUKUNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-3-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-3-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-oxophthalazine-1-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-3-methyl-N-[(5-methyl-2-thienyl)methyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.106744066
• LogD (pH = 7.4): 1.8622146
• Log P: 2.9605737
• Molar Refractivity: 108.8814 cm^3
• Polarizability: 40.624027 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.18
• LOG S: -3.86
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6