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

• ChemBase ID: 535478
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: n1c(scc1CCCNC(=O)c1c(C2CNCC2)cccc1)N
• Canonical SMILES: Nc1scc(n1)CCCNC(=O)c1ccccc1C1CNCC1
• InChI: InChI=1S/C17H22N4OS/c18-17-21-13(11-23-17)4-3-8-20-16(22)15-6-2-1-5-14(15)12-7-9-19-10-12/h1-2,5-6,11-12,19H,3-4,7-10H2,(H2,18,21)(H,20,22)
• InChIKey: YDOKATZSKNDIMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.170054
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6652254
• LogD (pH = 7.4): -1.2399698
• Log P: 1.631748
• Molar Refractivity: 93.703 cm^3
• Polarizability: 35.274593 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.09
• LOG S: -2.54
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6