4-ethyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1,2,3-thiadiazole-5-carboxamide

• ChemBase ID: 581475
• Molecular Formular: C16H21N5OS
• Molecular Mass: 331.43584
• Monoisotopic Mass: 331.14668132
• SMILES: c1(c(nns1)CC)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: CCc1nnsc1C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C16H21N5OS/c1-3-12-15(23-21-20-12)16(22)17-9-8-14-18-10(2)11-6-4-5-7-13(11)19-14/h3-9H2,1-2H3,(H,17,22)
• InChIKey: PVNZLRPEJQKCFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1,2,3-thiadiazole-5-carboxamide
• IUPAC Traditional name: 4-ethyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1,2,3-thiadiazole-5-carboxamide
• Synonyms: 4-ethyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1,2,3-thiadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.458072
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2861886
• LogD (pH = 7.4): 2.2861829
• Log P: 2.2865343
• Molar Refractivity: 90.4705 cm^3
• Polarizability: 33.496773 Å^3
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.61
• LOG S: -3.85
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 5