7-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 446449
• Molecular Formular: C20H23ClN4O2
• Molecular Mass: 386.87522
• Monoisotopic Mass: 386.15095368
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)C1(c3ccc(cc3)Cl)CCC1)CC2)N(C)C
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C20H23ClN4O2/c1-24(2)19-22-16-12-25(11-8-15(16)17(26)23-19)18(27)20(9-3-10-20)13-4-6-14(21)7-5-13/h4-7H,3,8-12H2,1-2H3,(H,22,23,26)
• InChIKey: LUDQNVUYINQMMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2-(dimethylamino)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-2-(dimethylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.006292
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2539434
• LogD (pH = 7.4): 2.2752948
• Log P: 2.2851717
• Molar Refractivity: 105.6051 cm^3
• Polarizability: 39.85214 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.75
• LOG S: -4.37
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3