1-[4-({[3-(difluoromethoxy)phenyl]methyl}amino)-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase ID: 340479
• Molecular Formular: C19H23F2N5O2
• Molecular Mass: 391.4150264
• Monoisotopic Mass: 391.18198144
• SMILES: n1c(nc2c(c1NCc1cc(OC(F)F)ccc1)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: FC(Oc1cccc(c1)CNc1nc(nc2c1CCN(C2)C(=O)C)N(C)C)F
• InChI: InChI=1S/C19H23F2N5O2/c1-12(27)26-8-7-15-16(11-26)23-19(25(2)3)24-17(15)22-10-13-5-4-6-14(9-13)28-18(20)21/h4-6,9,18H,7-8,10-11H2,1-3H3,(H,22,23,24)
• InChIKey: YIYJGUOBSMNZIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({[3-(difluoromethoxy)phenyl]methyl}amino)-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-({[3-(difluoromethoxy)phenyl]methyl}amino)-2-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• Synonyms: 7-acetyl-N~4~-[3-(difluoromethoxy)benzyl]-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.604
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1233628
• LogD (pH = 7.4): 2.6722558
• Log P: 2.6870127
• Molar Refractivity: 104.2902 cm^3
• Polarizability: 37.645622 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.97
• LOG S: -4.59
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5