7-(2-hydroxypropanoyl)-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 650019
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)C(O)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)C(O)C
• InChI: InChI=1S/C16H17N3O3/c1-10(20)16(22)19-8-7-12-13(9-19)17-14(18-15(12)21)11-5-3-2-4-6-11/h2-6,10,20H,7-9H2,1H3,(H,17,18,21)
• InChIKey: NXZGNJKBOYTOIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-hydroxypropanoyl)-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-(2-hydroxypropanoyl)-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-lactoyl-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.00603
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.109304525
• LogD (pH = 7.4): 0.100025505
• Log P: 0.10942791
• Molar Refractivity: 82.2026 cm^3
• Polarizability: 30.819923 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.04
• LOG S: -2.27
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 2