4,4,4-trifluoro-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one

• ChemBase ID: 403515
• Molecular Formular: C16H21F3N4O
• Molecular Mass: 342.3593496
• Monoisotopic Mass: 342.16674597
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)CCC(F)(F)F)CC2)N1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N1CCCC1)C)CCC(F)(F)F
• InChI: InChI=1S/C16H21F3N4O/c1-11-20-13-10-23(14(24)4-6-16(17,18)19)9-5-12(13)15(21-11)22-7-2-3-8-22/h2-10H2,1H3
• InChIKey: DJHZDSVVRALJAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one
• IUPAC Traditional name: 4,4,4-trifluoro-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one
• Synonyms: 2-methyl-4-pyrrolidin-1-yl-7-(4,4,4-trifluorobutanoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1844404
• LogD (pH = 7.4): 2.357284
• Log P: 2.3600047
• Molar Refractivity: 85.2423 cm^3
• Polarizability: 30.798664 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.53
• LOG S: -3.0
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3