N-(2-{1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-1H-1,2,3-triazol-4-yl}quinolin-6-yl)acetamide

• ChemBase ID: 381850
• Molecular Formular: C18H17N7OS
• Molecular Mass: 379.43888
• Monoisotopic Mass: 379.1215292
• SMILES: c1(nnn(c1)CCc1nc(sc1)N)c1nc2c(cc(NC(=O)C)cc2)cc1
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)ccc(n2)c1nnn(c1)CCc1csc(n1)N
• InChI: InChI=1S/C18H17N7OS/c1-11(26)20-13-3-5-15-12(8-13)2-4-16(22-15)17-9-25(24-23-17)7-6-14-10-27-18(19)21-14/h2-5,8-10H,6-7H2,1H3,(H2,19,21)(H,20,26)
• InChIKey: XOECNWSVNCHERJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-1H-1,2,3-triazol-4-yl}quinolin-6-yl)acetamide
• IUPAC Traditional name: N-(2-{1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-1,2,3-triazol-4-yl}quinolin-6-yl)acetamide
• Synonyms: N-(2-{1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-1H-1,2,3-triazol-4-yl}quinolin-6-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.279554
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3112123
• LogD (pH = 7.4): 2.3904786
• Log P: 2.3915956
• Molar Refractivity: 114.6668 cm^3
• Polarizability: 40.73019 Å^3
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.99
• LOG S: -2.81
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 5