5-(2-methylpropyl)-1'-(5-propyl-1,3,4-thiadiazol-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 474465
• Molecular Formular: C19H30N6S
• Molecular Mass: 374.5467
• Monoisotopic Mass: 374.22526599
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(c1sc(nn1)CCC)CC2
• Canonical SMILES: CCCc1nnc(s1)N1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C
• InChI: InChI=1S/C19H30N6S/c1-4-5-16-22-23-18(26-16)24-10-7-19(8-11-24)17-15(20-13-21-17)6-9-25(19)12-14(2)3/h13-14H,4-12H2,1-3H3,(H,20,21)
• InChIKey: QBQAACGHIACCKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylpropyl)-1'-(5-propyl-1,3,4-thiadiazol-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-(2-methylpropyl)-1'-(5-propyl-1,3,4-thiadiazol-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-isobutyl-1'-(5-propyl-1,3,4-thiadiazol-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.95541
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6392283
• LogD (pH = 7.4): 2.1566641
• Log P: 2.7266746
• Molar Refractivity: 108.5375 cm^3
• Polarizability: 40.4767 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.55
• LOG S: -3.09
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 5