N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 555310
• Molecular Formular: C17H17N5O2S
• Molecular Mass: 355.41418
• Monoisotopic Mass: 355.11029581
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)c2c(=O)[nH]cnc2)CCC1
• Canonical SMILES: O=C(c1cnc[nH]c1=O)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H17N5O2S/c23-15-12(8-18-10-19-15)16(24)20-11-4-3-7-22(9-11)17-21-13-5-1-2-6-14(13)25-17/h1-2,5-6,8,10-11H,3-4,7,9H2,(H,20,24)(H,18,19,23)
• InChIKey: BCYGYTTYOCXMMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-4-oxo-3H-pyrimidine-5-carboxamide
• Synonyms: N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-6-oxo-1,6-dihydro-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.154395
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6454511
• LogD (pH = 7.4): 1.6392856
• Log P: 1.6459991
• Molar Refractivity: 93.9252 cm^3
• Polarizability: 36.630077 Å^3
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.29
• LOG S: -2.85
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 3