N-methyl-N-(2-{methyl[(4-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)cyclopentanamine

• ChemBase ID: 651213
• Molecular Formular: C14H26N4
• Molecular Mass: 250.38304
• Monoisotopic Mass: 250.21574685
• SMILES: c1(c(nc[nH]1)C)CN(CCN(C1CCCC1)C)C
• Canonical SMILES: CN(Cc1[nH]cnc1C)CCN(C1CCCC1)C
• InChI: InChI=1S/C14H26N4/c1-12-14(16-11-15-12)10-17(2)8-9-18(3)13-6-4-5-7-13/h11,13H,4-10H2,1-3H3,(H,15,16)
• InChIKey: FIDMZUIWFFTHFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(2-{methyl[(4-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)cyclopentanamine
• IUPAC Traditional name: N-methyl-N-(2-{methyl[(5-methyl-3H-imidazol-4-yl)methyl]amino}ethyl)cyclopentanamine
• Synonyms: N-cyclopentyl-N,N'-dimethyl-N'-[(4-methyl-1H-imidazol-5-yl)methyl]ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055954
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0069923
• LogD (pH = 7.4): -1.4069567
• Log P: 1.2208903
• Molar Refractivity: 76.4568 cm^3
• Polarizability: 29.65475 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.95
• LOG S: -1.69
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 6