N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 467855
• Molecular Formular: C16H21N5OS
• Molecular Mass: 331.43584
• Monoisotopic Mass: 331.14668132
• SMILES: c1(sc(nn1)N)C(NC(=O)C1N(Cc2c(C1)cccc2)C)(C)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NC(c1nnc(s1)N)(C)C
• InChI: InChI=1S/C16H21N5OS/c1-16(2,14-19-20-15(17)23-14)18-13(22)12-8-10-6-4-5-7-11(10)9-21(12)3/h4-7,12H,8-9H2,1-3H3,(H2,17,20)(H,18,22)
• InChIKey: YEUKHXIVHWPXPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 1.490744
• Molar Refractivity: 93.1108 cm^3
• Polarizability: 34.71805 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.245165
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.56353706
• LogD (pH = 7.4): 1.4516813

供应商提供(Chembridge)

• Log P: 1.25
• LOG S: -2.68
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2