N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase ID: 726827
• Molecular Formular: C13H18N6OS
• Molecular Mass: 306.38662
• Monoisotopic Mass: 306.12628023
• SMILES: c12C(C(=O)NCCCc3nc(sc3)N)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCCc1csc(n1)N
• InChI: InChI=1S/C13H18N6OS/c14-13-19-8(6-21-13)2-1-4-16-12(20)11-10-9(3-5-15-11)17-7-18-10/h6-7,11,15H,1-5H2,(H2,14,19)(H,16,20)(H,17,18)
• InChIKey: VQPMGCJGWLMXSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.883801
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.8191597
• LogD (pH = 7.4): -0.6182656
• Log P: -0.51742804
• Molar Refractivity: 80.662 cm^3
• Polarizability: 30.522028 Å^3
• Polar Surface Area: 108.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -1.67
• LOG S: -1.32
• Polar Surface Area: 108.72 Å^2
• Rotatable Bonds: 5