4-ethyl-5-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase ID: 548850
• Molecular Formular: C13H18N6OS
• Molecular Mass: 306.38662
• Monoisotopic Mass: 306.12628023
• SMILES: c1(C(=O)N2CCC(c3nnc[nH]3)CC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCC(CC1)c1nnc[nH]1)N
• InChI: InChI=1S/C13H18N6OS/c1-2-9-10(21-13(14)17-9)12(20)19-5-3-8(4-6-19)11-15-7-16-18-11/h7-8H,2-6H2,1H3,(H2,14,17)(H,15,16,18)
• InChIKey: QVMSYJYNJGZNND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-ethyl-5-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• Synonyms: 4-ethyl-5-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.889379
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.061288137
• LogD (pH = 7.4): 0.062246554
• Log P: 0.06354573
• Molar Refractivity: 82.7223 cm^3
• Polarizability: 29.796894 Å^3
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.87
• LOG S: -2.0
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 3