5-(2-{[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]amino}ethyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 527472
• Molecular Formular: C16H23N5S
• Molecular Mass: 317.45232
• Monoisotopic Mass: 317.16741676
• SMILES: s1c(nnc1CCNC(CN1Cc2c(CC1)cccc2)C)N
• Canonical SMILES: CC(CN1CCc2c(C1)cccc2)NCCc1nnc(s1)N
• InChI: InChI=1S/C16H23N5S/c1-12(18-8-6-15-19-20-16(17)22-15)10-21-9-7-13-4-2-3-5-14(13)11-21/h2-5,12,18H,6-11H2,1H3,(H2,17,20)
• InChIKey: XXICQDMNKFALFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]amino}ethyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(2-{[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]amino}ethyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(2-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]amino}ethyl)-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.976202
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3235452
• LogD (pH = 7.4): -0.23155831
• Log P: 1.6717252
• Molar Refractivity: 93.1974 cm^3
• Polarizability: 34.85892 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.49
• LOG S: -1.78
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 6