5-[3-({[4-(butan-2-yloxy)-3-methoxyphenyl]methyl}amino)propyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 631955
• Molecular Formular: C17H26N4O2S
• Molecular Mass: 350.47894
• Monoisotopic Mass: 350.17764709
• SMILES: s1c(nnc1CCCNCc1cc(c(OC(CC)C)cc1)OC)N
• Canonical SMILES: CCC(Oc1ccc(cc1OC)CNCCCc1nnc(s1)N)C
• InChI: InChI=1S/C17H26N4O2S/c1-4-12(2)23-14-8-7-13(10-15(14)22-3)11-19-9-5-6-16-20-21-17(18)24-16/h7-8,10,12,19H,4-6,9,11H2,1-3H3,(H2,18,21)
• InChIKey: YRXFAQICIIBACA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-({[4-(butan-2-yloxy)-3-methoxyphenyl]methyl}amino)propyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[3-({[3-methoxy-4-(sec-butoxy)phenyl]methyl}amino)propyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-{3-[(4-sec-butoxy-3-methoxybenzyl)amino]propyl}-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.044023
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7110536
• LogD (pH = 7.4): 0.3624948
• Log P: 2.465841
• Molar Refractivity: 98.8227 cm^3
• Polarizability: 37.34781 Å^3
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.26
• LOG S: -2.68
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 10