2-[2-(butan-2-yl)phenoxy]-1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase ID: 485083
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c12c(ncnc1CN(C(=O)COc1c(C(CC)C)cccc1)CC2)N(C)C
• Canonical SMILES: CCC(c1ccccc1OCC(=O)N1CCc2c(C1)ncnc2N(C)C)C
• InChI: InChI=1S/C21H28N4O2/c1-5-15(2)16-8-6-7-9-19(16)27-13-20(26)25-11-10-17-18(12-25)22-14-23-21(17)24(3)4/h6-9,14-15H,5,10-13H2,1-4H3
• InChIKey: SWBFUWMWRUSXNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(butan-2-yl)phenoxy]-1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-[2-(sec-butyl)phenoxy]ethanone
• Synonyms: 7-[(2-sec-butylphenoxy)acetyl]-N,N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.524893
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.227514
• LogD (pH = 7.4): 3.2481008
• Log P: 3.2483697
• Molar Refractivity: 107.8196 cm^3
• Polarizability: 40.598145 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.23
• LOG S: -4.64
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6