5-methanesulfonyl-2-methyl-4-[3-(pyridine-3-carbonyl)piperidin-1-yl]pyrimidine

• ChemBase ID: 441780
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)N1CC(C(=O)c2cnccc2)CCC1
• Canonical SMILES: Cc1ncc(c(n1)N1CCCC(C1)C(=O)c1cccnc1)S(=O)(=O)C
• InChI: InChI=1S/C17H20N4O3S/c1-12-19-10-15(25(2,23)24)17(20-12)21-8-4-6-14(11-21)16(22)13-5-3-7-18-9-13/h3,5,7,9-10,14H,4,6,8,11H2,1-2H3
• InChIKey: BJGYDPHBJJWZNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-2-methyl-4-[3-(pyridine-3-carbonyl)piperidin-1-yl]pyrimidine
• IUPAC Traditional name: 5-methanesulfonyl-2-methyl-4-[3-(pyridine-3-carbonyl)piperidin-1-yl]pyrimidine
• Synonyms: {1-[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]piperidin-3-yl}(pyridin-3-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.719007
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.8337497
• LogD (pH = 7.4): 0.84165895
• Log P: 0.8417608
• Molar Refractivity: 95.9805 cm^3
• Polarizability: 36.541183 Å^3
• Polar Surface Area: 93.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.19
• LOG S: -3.52
• Polar Surface Area: 93.12 Å^2
• Rotatable Bonds: 4