4-{7-[4-(methylsulfanyl)benzoyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}morpholine

• ChemBase ID: 701692
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)c1ccc(SC)cc1)CC2
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C19H22N4O2S/c1-26-15-4-2-14(3-5-15)19(24)23-7-6-16-17(12-23)20-13-21-18(16)22-8-10-25-11-9-22/h2-5,13H,6-12H2,1H3
• InChIKey: WNOUXUKJXBZCBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{7-[4-(methylsulfanyl)benzoyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}morpholine
• IUPAC Traditional name: 4-{7-[4-(methylsulfanyl)benzoyl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl}morpholine
• Synonyms: 7-[4-(methylthio)benzoyl]-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2889588
• LogD (pH = 7.4): 2.3055634
• Log P: 2.3057795
• Molar Refractivity: 105.5696 cm^3
• Polarizability: 39.115494 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.85
• LOG S: -3.48
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3