N5-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N3,N3-dimethyl-1,2,4-thiadiazole-3,5-diamine

• ChemBase ID: 684790
• Molecular Formular: C14H18N4OS
• Molecular Mass: 290.38392
• Monoisotopic Mass: 290.12013222
• SMILES: n1c(nsc1NCC1Cc2c(OC1)cccc2)N(C)C
• Canonical SMILES: CN(c1nsc(n1)NCC1COc2c(C1)cccc2)C
• InChI: InChI=1S/C14H18N4OS/c1-18(2)13-16-14(20-17-13)15-8-10-7-11-5-3-4-6-12(11)19-9-10/h3-6,10H,7-9H2,1-2H3,(H,15,16,17)
• InChIKey: PYFZYIJQAQRXQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N3,N3-dimethyl-1,2,4-thiadiazole-3,5-diamine
• IUPAC Traditional name: N5-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N3,N3-dimethyl-1,2,4-thiadiazole-3,5-diamine
• Synonyms: N~5~-(3,4-dihydro-2H-chromen-3-ylmethyl)-N~3~,N~3~-dimethyl-1,2,4-thiadiazole-3,5-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.736522
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0635936
• LogD (pH = 7.4): 3.0653398
• Log P: 3.0653625
• Molar Refractivity: 83.5934 cm^3
• Polarizability: 30.027754 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.3
• LOG S: -3.28
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4