N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-ethylpyrimidine-5-carboxamide

• ChemBase ID: 835687
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)c2cnc(nc2)CC)CCC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H21N5OS/c1-2-17-20-10-13(11-21-17)18(25)22-14-6-5-9-24(12-14)19-23-15-7-3-4-8-16(15)26-19/h3-4,7-8,10-11,14H,2,5-6,9,12H2,1H3,(H,22,25)
• InChIKey: OGNACSVXCBKSRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-ethylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-ethylpyrimidine-5-carboxamide
• Synonyms: N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-2-ethyl-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.292054
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.430302
• LogD (pH = 7.4): 3.430768
• Log P: 3.4307745
• Molar Refractivity: 102.2215 cm^3
• Polarizability: 39.476116 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.94
• LOG S: -3.54
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4