3-(methylsulfanyl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one

• ChemBase ID: 331911
• Molecular Formular: C15H22N4O2S
• Molecular Mass: 322.42578
• Monoisotopic Mass: 322.14634696
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)CCSC)CC2
• Canonical SMILES: CSCCC(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C15H22N4O2S/c1-22-9-3-14(20)19-4-2-12-13(10-19)16-11-17-15(12)18-5-7-21-8-6-18/h11H,2-10H2,1H3
• InChIKey: UBQFCBMGOOVBQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• IUPAC Traditional name: 3-(methylsulfanyl)-1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• Synonyms: 7-[3-(methylthio)propanoyl]-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): 0.8646984
• LogD (pH = 7.4): 0.88131505
• Log P: 0.8815312
• Molar Refractivity: 89.2214 cm^3
• Polarizability: 33.459152 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.04
• LOG S: -2.89
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4