N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-2-(pyrrolidin-1-yl)benzamide

• ChemBase ID: 409566
• Molecular Formular: C20H21N5OS
• Molecular Mass: 379.47864
• Monoisotopic Mass: 379.14668132
• SMILES: c1(sc(nn1)N)C(NC(=O)c1c(N2CCCC2)cccc1)c1ccccc1
• Canonical SMILES: Nc1nnc(s1)C(c1ccccc1)NC(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C20H21N5OS/c21-20-24-23-19(27-20)17(14-8-2-1-3-9-14)22-18(26)15-10-4-5-11-16(15)25-12-6-7-13-25/h1-5,8-11,17H,6-7,12-13H2,(H2,21,24)(H,22,26)
• InChIKey: YJSOQAHVECNPRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-2-(pyrrolidin-1-yl)benzamide
• IUPAC Traditional name: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-2-(pyrrolidin-1-yl)benzamide
• Synonyms: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-2-pyrrolidin-1-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.061402
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.925349
• LogD (pH = 7.4): 2.9258363
• Log P: 2.9258425
• Molar Refractivity: 109.8051 cm^3
• Polarizability: 40.017582 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.42
• LOG S: -4.04
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5