N-(2-methyl-1-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-1-oxopropan-2-yl)thiophene-2-carboxamide

• ChemBase ID: 678115
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)C(NC(=O)c1sccc1)(C)C)CC2
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C17H20N4O3S/c1-10-18-12-9-21(7-6-11(12)14(22)19-10)16(24)17(2,3)20-15(23)13-5-4-8-25-13/h4-5,8H,6-7,9H2,1-3H3,(H,20,23)(H,18,19,22)
• InChIKey: WGQDVBNAXWSYGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-1-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-1-oxopropan-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-(2-methyl-1-{2-methyl-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}-1-oxopropan-2-yl)thiophene-2-carboxamide
• Synonyms: N-[1,1-dimethyl-2-(2-methyl-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl)-2-oxoethyl]thiophene-2-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.22216
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.16696407
• LogD (pH = 7.4): 0.16129325
• Log P: 0.16703998
• Molar Refractivity: 94.9071 cm^3
• Polarizability: 35.467415 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.06
• LOG S: -2.73
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 3