4-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)-1-propylpyrrolidin-2-one

• ChemBase ID: 430000
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c1(c2c(nc(cc2C)C)ncn1)NC1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)Nc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C16H21N5O/c1-4-5-21-8-12(7-13(21)22)20-16-14-10(2)6-11(3)19-15(14)17-9-18-16/h6,9,12H,4-5,7-8H2,1-3H3,(H,17,18,19,20)
• InChIKey: GJAZQLZTIAGDHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)-1-propylpyrrolidin-2-one
• IUPAC Traditional name: 4-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)-1-propylpyrrolidin-2-one
• Synonyms: 4-[(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)amino]-1-propylpyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.946312
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3571068
• LogD (pH = 7.4): 1.3672688
• Log P: 1.3673999
• Molar Refractivity: 87.7298 cm^3
• Polarizability: 32.520603 Å^3
• Polar Surface Area: 71.01 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: 1.02
• LOG S: -2.25
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4