1-[(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}thiophen-3-yl)methyl]pyrrolidine

• ChemBase ID: 321637
• Molecular Formular: C16H22N4S
• Molecular Mass: 302.43768
• Monoisotopic Mass: 302.15651772
• SMILES: c12c([nH]cn1)CCN(C2)Cc1scc(c1)CN1CCCC1
• Canonical SMILES: C1CCN(C1)Cc1csc(c1)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H22N4S/c1-2-5-19(4-1)8-13-7-14(21-11-13)9-20-6-3-15-16(10-20)18-12-17-15/h7,11-12H,1-6,8-10H2,(H,17,18)
• InChIKey: MWEBZDZXOOTJOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}thiophen-3-yl)methyl]pyrrolidine
• IUPAC Traditional name: 1-[(5-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}thiophen-3-yl)methyl]pyrrolidine
• Synonyms: 5-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.044285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4976947
• LogD (pH = 7.4): 0.086350136
• Log P: 1.5933813
• Molar Refractivity: 87.917 cm^3
• Polarizability: 33.468952 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.77
• LOG S: -1.05
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4