N-[1-(4-methanesulfonylphenyl)propyl]-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase ID: 418933
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: S(=O)(=O)(c1ccc(C(Nc2nc(c3cnccc3)ccn2)CC)cc1)C
• Canonical SMILES: CCC(c1ccc(cc1)S(=O)(=O)C)Nc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C19H20N4O2S/c1-3-17(14-6-8-16(9-7-14)26(2,24)25)22-19-21-12-10-18(23-19)15-5-4-11-20-13-15/h4-13,17H,3H2,1-2H3,(H,21,22,23)
• InChIKey: VFBVIJFDGHOHSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-methanesulfonylphenyl)propyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[1-(4-methanesulfonylphenyl)propyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• Synonyms: N-{1-[4-(methylsulfonyl)phenyl]propyl}-4-(3-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.5
• Polar Surface Area: 84.84 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 1.62

JChem

• Molar Refractivity: 103.0284 cm^3
• Polarizability: 40.824715 Å^3
• Polar Surface Area: 84.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.08007
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4945598
• LogD (pH = 7.4): 2.520245
• Log P: 2.520582