N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase ID: 564089
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: c12C(C(=O)NCCc3c4c(sc3)CCCC4)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCc1csc2c1CCCC2
• InChI: InChI=1S/C17H22N4OS/c22-17(16-15-13(6-8-18-16)20-10-21-15)19-7-5-11-9-23-14-4-2-1-3-12(11)14/h9-10,16,18H,1-8H2,(H,19,22)(H,20,21)
• InChIKey: WVTMCINENIPBHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC Traditional name: N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• Synonyms: N-[2-(4,5,6,7-tetrahydro-1-benzothien-3-yl)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.887191
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.7756583
• LogD (pH = 7.4): 1.9151156
• Log P: 2.015106
• Molar Refractivity: 91.6288 cm^3
• Polarizability: 34.84568 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.08
• LOG S: -2.53
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 4