1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase ID: 378222
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: c12c(nc(cc2C)C)ncnc1N1CCC(N2CCCCC2)(C(=O)N)CC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2N1CCC(CC1)(C(=O)N)N1CCCCC1
• InChI: InChI=1S/C20H28N6O/c1-14-12-15(2)24-17-16(14)18(23-13-22-17)25-10-6-20(7-11-25,19(21)27)26-8-4-3-5-9-26/h12-13H,3-11H2,1-2H3,(H2,21,27)
• InChIKey: CCCBFUZDGWSJCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-4-(piperidin-1-yl)piperidine-4-carboxamide
• Synonyms: 1'-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)-1,4'-bipiperidine-4'-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.753939
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.023105
• LogD (pH = 7.4): 0.75571066
• Log P: 1.6560477
• Molar Refractivity: 108.1309 cm^3
• Polarizability: 40.68361 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.93
• LOG S: -2.68
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 3