2-amino-7-(3-chloro-4-ethoxybenzoyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 336210
• Molecular Formular: C16H17ClN4O3
• Molecular Mass: 348.78418
• Monoisotopic Mass: 348.0989181
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)c1cc(c(cc1)OCC)Cl)CC2
• Canonical SMILES: CCOc1ccc(cc1Cl)C(=O)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C16H17ClN4O3/c1-2-24-13-4-3-9(7-11(13)17)15(23)21-6-5-10-12(8-21)19-16(18)20-14(10)22/h3-4,7H,2,5-6,8H2,1H3,(H3,18,19,20,22)
• InChIKey: OCUGHNNCAOHFDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.830943
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8736813
• LogD (pH = 7.4): 0.8705607
• Log P: 0.8847142
• Molar Refractivity: 90.8219 cm^3
• Polarizability: 33.769634 Å^3
• Polar Surface Area: 97.02 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: 1.99
• LOG S: -3.44
• Polar Surface Area: 101.31 Å^2
• Rotatable Bonds: 3