N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-methanesulfonylpiperidin-4-amine

• ChemBase ID: 615482
• Molecular Formular: C15H21N5O2S
• Molecular Mass: 335.42454
• Monoisotopic Mass: 335.14159594
• SMILES: S(=O)(=O)(N1CCC(Nc2c3c(nc(cc3C)C)ncn2)CC1)C
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C15H21N5O2S/c1-10-8-11(2)18-14-13(10)15(17-9-16-14)19-12-4-6-20(7-5-12)23(3,21)22/h8-9,12H,4-7H2,1-3H3,(H,16,17,18,19)
• InChIKey: YBDBIKHGODYRRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.122847
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.017385034
• LogD (pH = 7.4): -0.006973249
• Log P: -0.006838842
• Molar Refractivity: 91.6797 cm^3
• Polarizability: 34.804768 Å^3
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.96
• LOG S: -2.47
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 2