2-methyl-6-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase ID: 866095
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: c1(nc2c(s1)cc(cc2)C)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCCN(C1)c1sc2c(n1)ccc(c2)C
• InChI: InChI=1S/C18H20N4OS/c1-11-5-6-14-16(8-11)24-18(21-14)22-7-3-4-13(10-22)15-9-17(23)20-12(2)19-15/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H,19,20,23)
• InChIKey: NJVDJVBUTRQBJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC Traditional name: 2-methyl-6-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]pyrimidin-4-ol
• Synonyms: 2-methyl-6-[1-(6-methyl-1,3-benzothiazol-2-yl)-3-piperidinyl]-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.671231
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.9487224
• LogD (pH = 7.4): 4.949466
• Log P: 4.949478
• Molar Refractivity: 95.8886 cm^3
• Polarizability: 37.082813 Å^3
• Polar Surface Area: 62.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -3.32
• Polar Surface Area: 62.14 Å^2
• Rotatable Bonds: 2