(1H-imidazol-4-ylmethyl)({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine

• ChemBase ID: 617010
• Molecular Formular: C13H24N4O
• Molecular Mass: 252.35586
• Monoisotopic Mass: 252.19501141
• SMILES: n1c(c[nH]c1)CN(CC1CN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(C1)CN(Cc1c[nH]cn1)C
• InChI: InChI=1S/C13H24N4O/c1-16(10-13-7-14-11-15-13)8-12-3-4-17(9-12)5-6-18-2/h7,11-12H,3-6,8-10H2,1-2H3,(H,14,15)
• InChIKey: HONKROSZMFAQMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-imidazol-4-ylmethyl)({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine
• IUPAC Traditional name: (1H-imidazol-4-ylmethyl)({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine
• Synonyms: (1H-imidazol-4-ylmethyl){[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}methylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908978
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.539626
• LogD (pH = 7.4): -2.283115
• Log P: -0.08493612
• Molar Refractivity: 73.6461 cm^3
• Polarizability: 28.570572 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.22
• LOG S: 0.15
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 7