2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)acetamide

• ChemBase ID: 607643
• Molecular Formular: C19H21N5O2S
• Molecular Mass: 383.46734
• Monoisotopic Mass: 383.14159594
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCc1n2c(=NCCC2)sc1
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C19H21N5O2S/c1-13-15-5-2-3-6-16(15)18(26)24(22-13)11-17(25)20-9-7-14-12-27-19-21-8-4-10-23(14)19/h2-3,5-6,12H,4,7-11H2,1H3,(H,20,25)
• InChIKey: GYDIQWSYFOCZGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)acetamide
• IUPAC Traditional name: 2-(4-methyl-1-oxophthalazin-2-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)acetamide
• Synonyms: N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.958978
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2303233
• LogD (pH = 7.4): 0.020839052
• Log P: 0.13705099
• Molar Refractivity: 107.7398 cm^3
• Polarizability: 39.72917 Å^3
• Polar Surface Area: 77.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.0
• LOG S: -3.31
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 5