1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-4-(pyrrolidine-1-sulfonyl)piperazine

• ChemBase ID: 787580
• Molecular Formular: C17H24N6O2S
• Molecular Mass: 376.47646
• Monoisotopic Mass: 376.16814504
• SMILES: S(=O)(=O)(N1CCN(c2c3c(nc(cc3C)C)ncn2)CC1)N1CCCC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2N1CCN(CC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H24N6O2S/c1-13-11-14(2)20-16-15(13)17(19-12-18-16)21-7-9-23(10-8-21)26(24,25)22-5-3-4-6-22/h11-12H,3-10H2,1-2H3
• InChIKey: QNZDEQLIVUARDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-4-(pyrrolidine-1-sulfonyl)piperazine
• IUPAC Traditional name: 1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-4-(pyrrolidine-1-sulfonyl)piperazine
• Synonyms: 5,7-dimethyl-4-[4-(pyrrolidin-1-ylsulfonyl)piperazin-1-yl]pyrido[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.8377619
• LogD (pH = 7.4): 0.8457329
• Log P: 0.84583557
• Molar Refractivity: 102.6226 cm^3
• Polarizability: 39.284893 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.01
• LOG S: -2.39
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 1