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

• ChemBase ID: 628066
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: c12c(nc(cc2C)C)ncnc1N(CC1CN(C(=O)C1)C(C)(C)C)C
• Canonical SMILES: O=C1CC(CN1C(C)(C)C)CN(c1ncnc2c1c(C)cc(n2)C)C
• InChI: InChI=1S/C19H27N5O/c1-12-7-13(2)22-17-16(12)18(21-11-20-17)23(6)9-14-8-15(25)24(10-14)19(3,4)5/h7,11,14H,8-10H2,1-6H3
• InChIKey: CNJBYTJYYXFZQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0573647
• LogD (pH = 7.4): 2.0660305
• Log P: 2.066142
• Molar Refractivity: 101.5916 cm^3
• Polarizability: 38.043175 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.77
• LOG S: -3.2
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4