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

• ChemBase ID: 378194
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)NC1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)Nc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C20H25N5O/c1-2-10-25-13-15(11-18(25)26)22-20-16-8-9-21-12-17(16)23-19(24-20)14-6-4-3-5-7-14/h3-7,15,21H,2,8-13H2,1H3,(H,22,23,24)
• InChIKey: KHLTXMMQBKEYQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.525572
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.13514155
• LogD (pH = 7.4): 1.6203461
• Log P: 2.4204717
• Molar Refractivity: 114.0495 cm^3
• Polarizability: 39.561836 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.82
• LOG S: -2.46
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5