3-{2-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase ID: 499668
• Molecular Formular: C19H22N6O3
• Molecular Mass: 382.41638
• Monoisotopic Mass: 382.17533859
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)CN1C(=O)OCC1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)CN1CCOC1=O
• InChI: InChI=1S/C19H22N6O3/c1-23(2)18-14-5-8-24(16(26)12-25-9-10-28-19(25)27)11-15(14)21-17(22-18)13-3-6-20-7-4-13/h3-4,6-7H,5,8-12H2,1-2H3
• InChIKey: XHUSERNSTYZQKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-{2-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• Synonyms: 3-{2-[4-(dimethylamino)-2-(4-pyridinyl)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.32227
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0385424
• LogD (pH = 7.4): 1.0659891
• Log P: 1.0663496
• Molar Refractivity: 113.6747 cm^3
• Polarizability: 39.156193 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.32
• LOG S: -3.57
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 4