N-ethyl-1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}pyrrolidine-3-carboxamide

• ChemBase ID: 693082
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)N1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)c1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C20H25N5O/c1-2-22-20(26)15-9-11-25(13-15)19-16-8-10-21-12-17(16)23-18(24-19)14-6-4-3-5-7-14/h3-7,15,21H,2,8-13H2,1H3,(H,22,26)
• InChIKey: MJMPFHPDKGOCGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-ethyl-1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}pyrrolidine-3-carboxamide
• Synonyms: N-ethyl-1-(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.540742
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.032364547
• LogD (pH = 7.4): 1.7230318
• Log P: 2.5190244
• Molar Refractivity: 114.0053 cm^3
• Polarizability: 39.561466 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.35
• LOG S: -3.37
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 4