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

• ChemBase ID: 622433
• Molecular Formular: C16H21N5OS
• Molecular Mass: 331.43584
• Monoisotopic Mass: 331.14668132
• SMILES: n1c(scc1CCNC(=O)C(N1CCCC1)c1cnccc1)N
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCc1csc(n1)N
• InChI: InChI=1S/C16H21N5OS/c17-16-20-13(11-23-16)5-7-19-15(22)14(21-8-1-2-9-21)12-4-3-6-18-10-12/h3-4,6,10-11,14H,1-2,5,7-9H2,(H2,17,20)(H,19,22)
• InChIKey: BRAYPZSACYCLKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.848252
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0124923
• LogD (pH = 7.4): 0.53950816
• Log P: 0.76651525
• Molar Refractivity: 90.7055 cm^3
• Polarizability: 34.679867 Å^3
• Polar Surface Area: 84.14 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: 0.43
• LOG S: -0.68
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6