5,8-dimethoxy-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-4-methylquinolin-2-amine

• ChemBase ID: 431436
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: c1(n(cnn1)CCCOC)C(Nc1nc2c(c(c1)C)c(ccc2OC)OC)C
• Canonical SMILES: COCCCn1cnnc1C(Nc1cc(C)c2c(n1)c(OC)ccc2OC)C
• InChI: InChI=1S/C20H27N5O3/c1-13-11-17(23-19-16(28-5)8-7-15(27-4)18(13)19)22-14(2)20-24-21-12-25(20)9-6-10-26-3/h7-8,11-12,14H,6,9-10H2,1-5H3,(H,22,23)
• InChIKey: DULXTEWEBQIWEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-dimethoxy-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-4-methylquinolin-2-amine
• IUPAC Traditional name: 5,8-dimethoxy-N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-4-methylquinolin-2-amine
• Synonyms: 5,8-dimethoxy-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-4-methylquinolin-2-amine

CALCULATED PROPERTIES

JChem

• Polarizability: 42.066853 Å^3
• Polar Surface Area: 83.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 17.77359
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.6251727
• LogD (pH = 7.4): 1.9149959
• Log P: 1.9203575
• Molar Refractivity: 110.8643 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 83.32 Å^2
• Rotatable Bonds: 9
• H Acceptors: 6
• H Donor: 1
• Log P: 2.07
• LOG S: -3.77