2-amino-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-(trifluoromethyl)pyrimidine-5-carboxamide

• ChemBase ID: 637772
• Molecular Formular: C13H13F3N6O
• Molecular Mass: 326.2771296
• Monoisotopic Mass: 326.11029373
• SMILES: c1(c(C(F)(F)F)nc(nc1)N)C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: Nc1ncc(c(n1)C(F)(F)F)C(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C13H13F3N6O/c14-13(15,16)10-7(4-19-12(17)20-10)11(23)18-5-9-6-2-1-3-8(6)21-22-9/h4H,1-3,5H2,(H,18,23)(H,21,22)(H2,17,19,20)
• InChIKey: MKXVZUQVXQTLSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-(trifluoromethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-amino-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-(trifluoromethyl)pyrimidine-5-carboxamide
• Synonyms: 2-amino-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.819384
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.119372
• LogD (pH = 7.4): 1.1195155
• Log P: 1.1195189
• Molar Refractivity: 77.636 cm^3
• Polarizability: 26.793434 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.64
• LOG S: -2.98
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 4