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

• ChemBase ID: 647424
• Molecular Formular: C15H16ClN5S
• Molecular Mass: 333.83904
• Monoisotopic Mass: 333.08149422
• SMILES: s1c(nnc1CCCNc1nc2c(c(c1)C)ccc(c2)Cl)N
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2C)NCCCc1nnc(s1)N
• InChI: InChI=1S/C15H16ClN5S/c1-9-7-13(19-12-8-10(16)4-5-11(9)12)18-6-2-3-14-20-21-15(17)22-14/h4-5,7-8H,2-3,6H2,1H3,(H2,17,21)(H,18,19)
• InChIKey: MPZDPJMSFXWTLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.043936
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7184196
• LogD (pH = 7.4): 3.255025
• Log P: 3.269286
• Molar Refractivity: 93.2315 cm^3
• Polarizability: 34.79014 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 3.54
• LOG S: -4.66