7-[2-chloro-5-(trifluoromethyl)benzoyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 421551
• Molecular Formular: C16H13ClF3N3O2
• Molecular Mass: 371.7415296
• Monoisotopic Mass: 371.06483901
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1cc(C(F)(F)F)ccc1Cl)CC2
• Canonical SMILES: Clc1ccc(cc1C(=O)N1CCc2c(C1)nc([nH]c2=O)C)C(F)(F)F
• InChI: InChI=1S/C16H13ClF3N3O2/c1-8-21-13-7-23(5-4-10(13)14(24)22-8)15(25)11-6-9(16(18,19)20)2-3-12(11)17/h2-3,6H,4-5,7H2,1H3,(H,21,22,24)
• InChIKey: JZHHGCOVTAUCCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.972159
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8396748
• LogD (pH = 7.4): 1.8296511
• Log P: 1.8398049
• Molar Refractivity: 86.785 cm^3
• Polarizability: 31.336718 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: 2.64
• LOG S: -4.17
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 1