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

• ChemBase ID: 668288
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)C=C(C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)C=C(C)C
• InChI: InChI=1S/C18H19N3O2/c1-12(2)10-16(22)21-9-8-14-15(11-21)19-17(20-18(14)23)13-6-4-3-5-7-13/h3-7,10H,8-9,11H2,1-2H3,(H,19,20,23)
• InChIKey: KXQGQGLMFDFJQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.006041
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.744075
• LogD (pH = 7.4): 1.7347988
• Log P: 1.744201
• Molar Refractivity: 90.6097 cm^3
• Polarizability: 33.616367 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.4
• LOG S: -3.51
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 2