2-methyl-6-(piperidin-3-yl)-N-[2-(pyridine-2-sulfonyl)ethyl]pyrimidin-4-amine

• ChemBase ID: 586519
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: S(=O)(=O)(c1ncccc1)CCNc1nc(nc(c1)C1CNCCC1)C
• Canonical SMILES: Cc1nc(NCCS(=O)(=O)c2ccccn2)cc(n1)C1CCCNC1
• InChI: InChI=1S/C17H23N5O2S/c1-13-21-15(14-5-4-7-18-12-14)11-16(22-13)19-9-10-25(23,24)17-6-2-3-8-20-17/h2-3,6,8,11,14,18H,4-5,7,9-10,12H2,1H3,(H,19,21,22)
• InChIKey: DMXOXBGMHPAEHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(piperidin-3-yl)-N-[2-(pyridine-2-sulfonyl)ethyl]pyrimidin-4-amine
• IUPAC Traditional name: 2-methyl-6-(piperidin-3-yl)-N-[2-(pyridine-2-sulfonyl)ethyl]pyrimidin-4-amine
• Synonyms: 2-methyl-6-piperidin-3-yl-N-[2-(pyridin-2-ylsulfonyl)ethyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.796549
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.227762
• LogD (pH = 7.4): -0.8231598
• Log P: 1.2585735
• Molar Refractivity: 98.4757 cm^3
• Polarizability: 37.90904 Å^3
• Polar Surface Area: 96.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.91
• LOG S: -2.46
• Polar Surface Area: 96.87 Å^2
• Rotatable Bonds: 6