{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[(2-ethylpyrimidin-4-yl)methyl]methylamine

• ChemBase ID: 689503
• Molecular Formular: C15H21N5
• Molecular Mass: 271.36074
• Monoisotopic Mass: 271.1796957
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1nc(ncc1)CC)C
• Canonical SMILES: CCc1nccc(n1)CN(Cc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C15H21N5/c1-3-15-16-8-7-11(17-15)9-20(2)10-14-12-5-4-6-13(12)18-19-14/h7-8H,3-6,9-10H2,1-2H3,(H,18,19)
• InChIKey: OQHBKPWTYIDNRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[(2-ethylpyrimidin-4-yl)methyl]methylamine
• IUPAC Traditional name: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[(2-ethylpyrimidin-4-yl)methyl]methylamine
• Synonyms: 1-(2-ethylpyrimidin-4-yl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417598
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8812866
• LogD (pH = 7.4): 2.1609466
• Log P: 2.165982
• Molar Refractivity: 80.6846 cm^3
• Polarizability: 30.229668 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.33
• LOG S: -1.31
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5