N-[(4,6-dimethylpyridin-3-yl)methyl]-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase ID: 646436
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCc1c(cc(nc1)C)C)C1CNCCC1
• Canonical SMILES: Cc1ncc(c(c1)C)CNc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C18H25N5O2S/c1-12-7-13(2)20-9-15(12)10-21-18-22-11-16(26(3,24)25)17(23-18)14-5-4-6-19-8-14/h7,9,11,14,19H,4-6,8,10H2,1-3H3,(H,21,22,23)
• InChIKey: IULRJKIFWLUTPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4,6-dimethylpyridin-3-yl)methyl]-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[(4,6-dimethylpyridin-3-yl)methyl]-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• Synonyms: N-[(4,6-dimethylpyridin-3-yl)methyl]-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.543086
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.345055
• LogD (pH = 7.4): -1.3302022
• Log P: 0.5840559
• Molar Refractivity: 103.8232 cm^3
• Polarizability: 39.667286 Å^3
• Polar Surface Area: 96.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.04
• LOG S: 0.34
• Polar Surface Area: 96.87 Å^2
• Rotatable Bonds: 5