4-(pyridin-2-yl)-N-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide

• ChemBase ID: 408910
• Molecular Formular: C18H15N7OS2
• Molecular Mass: 409.488
• Monoisotopic Mass: 409.07795014
• SMILES: N1(C(=O)Nc2sc(nn2)c2sccc2)C(c2c(nc[nH]2)CC1)c1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]cn2)Nc1nnc(s1)c1cccs1
• InChI: InChI=1S/C18H15N7OS2/c26-18(22-17-24-23-16(28-17)13-5-3-9-27-13)25-8-6-11-14(21-10-20-11)15(25)12-4-1-2-7-19-12/h1-5,7,9-10,15H,6,8H2,(H,20,21)(H,22,24,26)
• InChIKey: KFASBHVPOIAPQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-yl)-N-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• IUPAC Traditional name: 4-(pyridin-2-yl)-N-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• Synonyms: 4-pyridin-2-yl-N-[5-(2-thienyl)-1,3,4-thiadiazol-2-yl]-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.207562
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4088453
• LogD (pH = 7.4): 1.9618053
• Log P: 1.9819221
• Molar Refractivity: 118.0426 cm^3
• Polarizability: 40.34523 Å^3
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.99
• LOG S: -1.73
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 3