{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}[(2-ethylpyrimidin-4-yl)methyl]methylamine

• ChemBase ID: 423966
• Molecular Formular: C17H25N5
• Molecular Mass: 299.4139
• Monoisotopic Mass: 299.21099583
• SMILES: c1(n[nH]c2c1CCCCC2)CN(Cc1nc(ncc1)CC)C
• Canonical SMILES: CCc1nccc(n1)CN(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C17H25N5/c1-3-17-18-10-9-13(19-17)11-22(2)12-16-14-7-5-4-6-8-15(14)20-21-16/h9-10H,3-8,11-12H2,1-2H3,(H,20,21)
• InChIKey: FFOCASHNRBCATK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}[(2-ethylpyrimidin-4-yl)methyl]methylamine
• IUPAC Traditional name: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}[(2-ethylpyrimidin-4-yl)methyl]methylamine
• Synonyms: 1-(2-ethylpyrimidin-4-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.422962
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.72159
• LogD (pH = 7.4): 3.0014207
• Log P: 3.0064604
• Molar Refractivity: 89.8866 cm^3
• Polarizability: 33.91442 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: 2.46
• LOG S: -2.48
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5