N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,2,4-trimethylpyrimidine-5-carboxamide

• ChemBase ID: 695102
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c1(C(=O)N(Cc2n[nH]c3c2CCCCC3)C)c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C17H23N5O/c1-11-14(9-18-12(2)19-11)17(23)22(3)10-16-13-7-5-4-6-8-15(13)20-21-16/h9H,4-8,10H2,1-3H3,(H,20,21)
• InChIKey: LTCJUNRQGLPLET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,2,4-trimethylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,2,4-trimethylpyrimidine-5-carboxamide
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N,2,4-trimethyl-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421268
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7156085
• LogD (pH = 7.4): 1.7159687
• Log P: 1.7159734
• Molar Refractivity: 90.7025 cm^3
• Polarizability: 33.32108 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -4.25
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3