2-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido

• ChemBase ID: 783661
• Molecular Formular: C14H16N4O4S2
• Molecular Mass: 368.43124
• Monoisotopic Mass: 368.06129701
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N1Cc2c(c(=O)[nH]c(n2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)C)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C14H16N4O4S2/c1-9-16-11-8-18(5-4-10(11)14(20)17-9)12(19)7-15-24(21,22)13-3-2-6-23-13/h2-3,6,15H,4-5,7-8H2,1H3,(H,16,17,20)
• InChIKey: ZXBHNIOHYYGDJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido
• IUPAC Traditional name: 2-{2-methyl-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}-2-oxo-S-(thiophen-2-yl)ethanesulfonamido
• Synonyms: N-[2-(2-methyl-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl)-2-oxoethyl]thiophene-2-sulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.6395445
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0458229
• LogD (pH = 7.4): -1.0672822
• Log P: -1.0455431
• Molar Refractivity: 88.1552 cm^3
• Polarizability: 34.33355 Å^3
• Polar Surface Area: 107.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.23
• LOG S: -3.39
• Polar Surface Area: 112.23 Å^2
• Rotatable Bonds: 3