N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase ID: 371120
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: S(=O)(=O)(N1C(CCNc2nc(c3cnccc3)ccn2)CCCC1)C
• Canonical SMILES: CS(=O)(=O)N1CCCCC1CCNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C17H23N5O2S/c1-25(23,24)22-12-3-2-6-15(22)7-10-19-17-20-11-8-16(21-17)14-5-4-9-18-13-14/h4-5,8-9,11,13,15H,2-3,6-7,10,12H2,1H3,(H,19,20,21)
• InChIKey: ODTVUDOJHDNVRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.70403
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7005292
• LogD (pH = 7.4): 0.72702605
• Log P: 0.7273735
• Molar Refractivity: 98.0383 cm^3
• Polarizability: 39.045868 Å^3
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.55
• LOG S: -3.58
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 5