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

• ChemBase ID: 328670
• Molecular Formular: C13H18N4S
• Molecular Mass: 262.37382
• Monoisotopic Mass: 262.1252176
• SMILES: c12C(c3scc(c3)CN(C)C)NCCc2[nH]cn1
• Canonical SMILES: CN(Cc1csc(c1)C1NCCc2c1nc[nH]2)C
• InChI: InChI=1S/C13H18N4S/c1-17(2)6-9-5-11(18-7-9)13-12-10(3-4-14-13)15-8-16-12/h5,7-8,13-14H,3-4,6H2,1-2H3,(H,15,16)
• InChIKey: LYQROINVBVGBLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}thiophen-3-yl)methyl]dimethylamine
• IUPAC Traditional name: [(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}thiophen-3-yl)methyl]dimethylamine
• Synonyms: N,N-dimethyl-1-[5-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)-3-thienyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.93395
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9368715
• LogD (pH = 7.4): -0.039535347
• Log P: 1.0164922
• Molar Refractivity: 74.8266 cm^3
• Polarizability: 28.67208 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.46
• LOG S: -0.5
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 3