N-[2-(4-benzylpiperazin-1-yl)ethyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase ID: 606708
• Molecular Formular: C22H28N6
• Molecular Mass: 376.49792
• Monoisotopic Mass: 376.23754493
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCCN1CCN(Cc2ccccc2)CC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCCN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H28N6/c1-17-14-18(2)26-22-20(17)21(24-16-25-22)23-8-9-27-10-12-28(13-11-27)15-19-6-4-3-5-7-19/h3-7,14,16H,8-13,15H2,1-2H3,(H,23,24,25,26)
• InChIKey: KQZAFJSOLRVELR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-benzylpiperazin-1-yl)ethyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(4-benzylpiperazin-1-yl)ethyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• Synonyms: N-[2-(4-benzylpiperazin-1-yl)ethyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.27916
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.12016842
• LogD (pH = 7.4): 1.8944007
• Log P: 2.834659
• Molar Refractivity: 117.0382 cm^3
• Polarizability: 43.985367 Å^3
• Polar Surface Area: 57.18 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: 1.79
• LOG S: -2.47
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 6