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

• ChemBase ID: 579376
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCCCN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)CCCNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C16H22N6O/c1-11-8-12(2)21-16-14(11)15(19-10-20-16)18-4-3-6-22-7-5-17-13(23)9-22/h8,10H,3-7,9H2,1-2H3,(H,17,23)(H,18,19,20,21)
• InChIKey: GYLYAELMVWGHED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.001535
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.925606
• LogD (pH = 7.4): 0.003230467
• Log P: 0.04621796
• Molar Refractivity: 92.0754 cm^3
• Polarizability: 34.048756 Å^3
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.6
• LOG S: -2.29
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 5