N-[(4-methanesulfonylmorpholin-2-yl)methyl]-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase ID: 423504
• Molecular Formular: C15H19N5O3S
• Molecular Mass: 349.40806
• Monoisotopic Mass: 349.12086049
• SMILES: S(=O)(=O)(N1CC(OCC1)CNc1nc(c2cnccc2)ccn1)C
• Canonical SMILES: CS(=O)(=O)N1CCOC(C1)CNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C15H19N5O3S/c1-24(21,22)20-7-8-23-13(11-20)10-18-15-17-6-4-14(19-15)12-3-2-5-16-9-12/h2-6,9,13H,7-8,10-11H2,1H3,(H,17,18,19)
• InChIKey: NWGZWAXCTUHBLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• Synonyms: N-{[4-(methylsulfonyl)-2-morpholinyl]methyl}-4-(3-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.512615
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.42801023
• LogD (pH = 7.4): -0.4017966
• Log P: -0.40145284
• Molar Refractivity: 90.1054 cm^3
• Polarizability: 36.077972 Å^3
• Polar Surface Area: 97.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.05
• LOG S: -2.89
• Polar Surface Area: 97.31 Å^2
• Rotatable Bonds: 4