7-(3,5-dichloro-2-methoxybenzoyl)-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 573789
• Molecular Formular: C16H15Cl2N3O3
• Molecular Mass: 368.2146
• Monoisotopic Mass: 367.04904672
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)C)CC2)c(c(cc(c1)Cl)Cl)OC
• Canonical SMILES: COc1c(Cl)cc(cc1C(=O)N1CCc2c(C1)nc([nH]c2=O)C)Cl
• InChI: InChI=1S/C16H15Cl2N3O3/c1-8-19-13-7-21(4-3-10(13)15(22)20-8)16(23)11-5-9(17)6-12(18)14(11)24-2/h5-6H,3-4,7H2,1-2H3,(H,19,20,22)
• InChIKey: LYFUXFXEJCUXOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.722159
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4080986
• LogD (pH = 7.4): 1.3904761
• Log P: 1.4083298
• Molar Refractivity: 92.0793 cm^3
• Polarizability: 34.547733 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.32
• LOG S: -3.87
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 2