1-[3-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)propyl]pyrrolidin-2-one

• ChemBase ID: 503156
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: n1c(c2c(nc1C)nccc2)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCCNc1nc(C)nc2c1cccn2
• InChI: InChI=1S/C15H19N5O/c1-11-18-14-12(5-2-7-16-14)15(19-11)17-8-4-10-20-9-3-6-13(20)21/h2,5,7H,3-4,6,8-10H2,1H3,(H,16,17,18,19)
• InChIKey: VYMBHZKJFHURBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)propyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[3-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)propyl]pyrrolidin-2-one
• Synonyms: 1-{3-[(2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]propyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.206028
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.847415
• LogD (pH = 7.4): 0.84748834
• Log P: 0.8474893
• Molar Refractivity: 83.3991 cm^3
• Polarizability: 30.758533 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.06
• LOG S: -2.41
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5