N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-[2-(methylsulfanyl)ethyl]piperidin-4-amine

• ChemBase ID: 537336
• Molecular Formular: C17H25N5S
• Molecular Mass: 331.4789
• Monoisotopic Mass: 331.18306683
• SMILES: c1(c2c(nc(cc2C)C)ncn1)NC1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCC(CC1)Nc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C17H25N5S/c1-12-10-13(2)20-16-15(12)17(19-11-18-16)21-14-4-6-22(7-5-14)8-9-23-3/h10-11,14H,4-9H2,1-3H3,(H,18,19,20,21)
• InChIKey: RSJXGCROIKVMBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-[2-(methylsulfanyl)ethyl]piperidin-4-amine
• IUPAC Traditional name: N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-[2-(methylsulfanyl)ethyl]piperidin-4-amine
• Synonyms: 5,7-dimethyl-N-{1-[2-(methylthio)ethyl]piperidin-4-yl}pyrido[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.128828
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0615487
• LogD (pH = 7.4): 0.602061
• Log P: 2.0635972
• Molar Refractivity: 100.9334 cm^3
• Polarizability: 37.74523 Å^3
• Polar Surface Area: 53.94 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: 2.32
• LOG S: -2.59
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5