N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-7-chloro-4-methylquinolin-2-amine

• ChemBase ID: 722341
• Molecular Formular: C14H14ClN5S
• Molecular Mass: 319.81246
• Monoisotopic Mass: 319.06584415
• SMILES: s1c(nnc1CCNc1nc2c(c(c1)C)ccc(c2)Cl)N
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2C)NCCc1nnc(s1)N
• InChI: InChI=1S/C14H14ClN5S/c1-8-6-12(17-5-4-13-19-20-14(16)21-13)18-11-7-9(15)2-3-10(8)11/h2-3,6-7H,4-5H2,1H3,(H2,16,20)(H,17,18)
• InChIKey: SZMKGDBYEQIXHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-7-chloro-4-methylquinolin-2-amine
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-7-chloro-4-methylquinolin-2-amine
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-7-chloro-4-methylquinolin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.973695
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4325035
• LogD (pH = 7.4): 2.9664912
• Log P: 2.9806247
• Molar Refractivity: 88.4765 cm^3
• Polarizability: 32.952595 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.16
• LOG S: -4.23
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 4