1-[7-acetyl-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-N-ethylpyrrolidine-3-carboxamide

• ChemBase ID: 406039
• Molecular Formular: C18H28N6O2
• Molecular Mass: 360.45392
• Monoisotopic Mass: 360.22737417
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)C)CC2)N1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)c1nc(nc2c1CCN(C2)C(=O)C)N(C)C
• InChI: InChI=1S/C18H28N6O2/c1-5-19-17(26)13-6-8-24(10-13)16-14-7-9-23(12(2)25)11-15(14)20-18(21-16)22(3)4/h13H,5-11H2,1-4H3,(H,19,26)
• InChIKey: KMMXJJBJVZTSDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-acetyl-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-N-ethylpyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-[7-acetyl-2-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-N-ethylpyrrolidine-3-carboxamide
• Synonyms: 1-[7-acetyl-2-(dimethylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-N-ethylpyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.407367
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.117904745
• LogD (pH = 7.4): 0.37456268
• Log P: 0.38670906
• Molar Refractivity: 102.5347 cm^3
• Polarizability: 37.58835 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.12
• LOG S: -3.24
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 4