N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase ID: 454516
• Molecular Formular: C17H23N5OS
• Molecular Mass: 345.46242
• Monoisotopic Mass: 345.16233138
• SMILES: n1c(scc1CCCNC(=O)C(N1CCCC1)c1cnccc1)N
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCCc1csc(n1)N
• InChI: InChI=1S/C17H23N5OS/c18-17-21-14(12-24-17)6-4-8-20-16(23)15(22-9-1-2-10-22)13-5-3-7-19-11-13/h3,5,7,11-12,15H,1-2,4,6,8-10H2,(H2,18,21)(H,20,23)
• InChIKey: PYLAIZCPLJXSGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.926682
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8047312
• LogD (pH = 7.4): 0.80085325
• Log P: 1.0551765
• Molar Refractivity: 95.4605 cm^3
• Polarizability: 36.516747 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.88
• LOG S: -1.17
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 7