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

• ChemBase ID: 735703
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC1CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C17H23N5O2/c1-11-6-12(2)21-17-15(11)16(19-10-20-17)18-8-13-7-14(23)22(9-13)4-5-24-3/h6,10,13H,4-5,7-9H2,1-3H3,(H,18,19,20,21)
• InChIKey: AAORAIXJWGCKFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.850557
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.31890053
• LogD (pH = 7.4): 0.32980037
• Log P: 0.32994115
• Molar Refractivity: 94.5947 cm^3
• Polarizability: 35.06449 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.28
• LOG S: -3.15
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6