N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}piperidine-1-sulfonamide

• ChemBase ID: 612060
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: S(=O)(=O)(NC(c1c(nc(nc1)c1ccncc1)C)C)N1CCCCC1
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NS(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C17H23N5O2S/c1-13-16(12-19-17(20-13)15-6-8-18-9-7-15)14(2)21-25(23,24)22-10-4-3-5-11-22/h6-9,12,14,21H,3-5,10-11H2,1-2H3
• InChIKey: ZRWPQZKHCVVTPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}piperidine-1-sulfonamide
• IUPAC Traditional name: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}piperidine-1-sulfonamide
• Synonyms: N-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}-1-piperidinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.53889
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1642675
• LogD (pH = 7.4): 1.1666733
• Log P: 1.1669959
• Molar Refractivity: 107.2151 cm^3
• Polarizability: 38.68101 Å^3
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.62
• LOG S: -4.6
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 3