N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-methanesulfonyl-2-methylpyrimidin-4-amine

• ChemBase ID: 539161
• Molecular Formular: C13H17N5O2S
• Molecular Mass: 307.37138
• Monoisotopic Mass: 307.11029581
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCc1n[nH]c2c1CCC2)C
• Canonical SMILES: Cc1ncc(c(n1)NCc1n[nH]c2c1CCC2)S(=O)(=O)C
• InChI: InChI=1S/C13H17N5O2S/c1-8-14-7-12(21(2,19)20)13(16-8)15-6-11-9-4-3-5-10(9)17-18-11/h7H,3-6H2,1-2H3,(H,17,18)(H,14,15,16)
• InChIKey: LVUCBOOXORYXCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-methanesulfonyl-2-methylpyrimidin-4-amine
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-methanesulfonyl-2-methylpyrimidin-4-amine
• Synonyms: 2-methyl-5-(methylsulfonyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.965404
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.4651504
• LogD (pH = 7.4): 0.46553257
• Log P: 0.46553758
• Molar Refractivity: 82.5481 cm^3
• Polarizability: 30.377634 Å^3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.26
• LOG S: -2.67
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 4