N-[3-(1,3-benzothiazol-2-yl)propyl]-2,4-dimethylpyrimidine-5-carboxamide

• ChemBase ID: 584878
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: n1c(sc2c1cccc2)CCCNC(=O)c1c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)NCCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C17H18N4OS/c1-11-13(10-19-12(2)20-11)17(22)18-9-5-8-16-21-14-6-3-4-7-15(14)23-16/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,18,22)
• InChIKey: PFPRJYQUVNMAGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1,3-benzothiazol-2-yl)propyl]-2,4-dimethylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[3-(1,3-benzothiazol-2-yl)propyl]-2,4-dimethylpyrimidine-5-carboxamide
• Synonyms: N-[3-(1,3-benzothiazol-2-yl)propyl]-2,4-dimethylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.611236
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2187395
• LogD (pH = 7.4): 2.2191005
• Log P: 2.2191055
• Molar Refractivity: 90.378 cm^3
• Polarizability: 35.315083 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.31
• LOG S: -3.55
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 5