N,8-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase ID: 525371
• Molecular Formular: C22H23N5OS
• Molecular Mass: 405.51592
• Monoisotopic Mass: 405.16233138
• SMILES: c1(C(=O)N(CCc2c(ncs2)C)C)c2c(nc(c3cn(nc3)C)c1)c(ccc2)C
• Canonical SMILES: Cn1ncc(c1)c1cc(C(=O)N(CCc2scnc2C)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H23N5OS/c1-14-6-5-7-17-18(10-19(25-21(14)17)16-11-24-27(4)12-16)22(28)26(3)9-8-20-15(2)23-13-29-20/h5-7,10-13H,8-9H2,1-4H3
• InChIKey: HSPWGVJLBZQKEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,8-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC Traditional name: N,8-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
• Synonyms: N,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3385875
• LogD (pH = 7.4): 3.3389816
• Log P: 3.3389866
• Molar Refractivity: 126.6219 cm^3
• Polarizability: 45.72679 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.67
• LOG S: -4.44
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5