N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 406620
• Molecular Formular: C20H17N5OS
• Molecular Mass: 375.44688
• Monoisotopic Mass: 375.11538119
• SMILES: n1c(sc2c1cccc2)CCCNC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C20H17N5OS/c26-20(15-12-23-19(24-13-15)14-5-3-9-21-11-14)22-10-4-8-18-25-16-6-1-2-7-17(16)27-18/h1-3,5-7,9,11-13H,4,8,10H2,(H,22,26)
• InChIKey: XYNVXIRHAODZSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.099735
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6195228
• LogD (pH = 7.4): 2.627842
• Log P: 2.62795
• Molar Refractivity: 114.4163 cm^3
• Polarizability: 41.171753 Å^3
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.6
• LOG S: -4.16
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 6