6-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-2-methylpyrimidin-4-ol

• ChemBase ID: 580805
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: c12c(nsn1)ccc(c2)CN1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H19N5OS/c1-11-18-15(8-17(23)19-11)13-3-2-6-22(10-13)9-12-4-5-14-16(7-12)21-24-20-14/h4-5,7-8,13H,2-3,6,9-10H2,1H3,(H,18,19,23)
• InChIKey: KEPLVOFNCRDYBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• Synonyms: 6-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-piperidinyl]-2-methyl-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.67246
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3218281
• LogD (pH = 7.4): 3.039156
• Log P: 3.53042
• Molar Refractivity: 94.8999 cm^3
• Polarizability: 36.732304 Å^3
• Polar Surface Area: 75.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.95
• LOG S: -1.49
• Polar Surface Area: 75.03 Å^2
• Rotatable Bonds: 3