7-(5-methyl-1,2-oxazole-3-carbonyl)-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 474938
• Molecular Formular: C17H15N5O3
• Molecular Mass: 337.3327
• Monoisotopic Mass: 337.11748937
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)c1noc(c1)C)CC2
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C17H15N5O3/c1-10-8-13(21-25-10)17(24)22-7-4-12-14(9-22)19-15(20-16(12)23)11-2-5-18-6-3-11/h2-3,5-6,8H,4,7,9H2,1H3,(H,19,20,23)
• InChIKey: VJQZHMJSVMUZTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(5-methyl-1,2-oxazole-3-carbonyl)-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-(5-methyl-1,2-oxazole-3-carbonyl)-2-(pyridin-4-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-[(5-methyl-3-isoxazolyl)carbonyl]-2-(4-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.994253
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.060555954
• LogD (pH = 7.4): -0.06534741
• Log P: -0.055629235
• Molar Refractivity: 90.7398 cm^3
• Polarizability: 32.817238 Å^3
• Polar Surface Area: 100.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.78
• LOG S: -2.3
• Polar Surface Area: 104.98 Å^2
• Rotatable Bonds: 2