2-methyl-6-(1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)pyrimidin-4-ol

• ChemBase ID: 833306
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: s1c(ccc1CN1CCC(c2nc(nc(c2)O)C)CC1)C1OCCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C19H25N3O2S/c1-13-20-16(11-19(23)21-13)14-6-8-22(9-7-14)12-15-4-5-18(25-15)17-3-2-10-24-17/h4-5,11,14,17H,2-3,6-10,12H2,1H3,(H,20,21,23)
• InChIKey: YIWPQRLWNXBXEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)pyrimidin-4-ol
• IUPAC Traditional name: 2-methyl-6-(1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)pyrimidin-4-ol
• Synonyms: 2-methyl-6-(1-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}piperidin-4-yl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.694818
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.81198597
• LogD (pH = 7.4): 2.6026018
• Log P: 3.584927
• Molar Refractivity: 100.0238 cm^3
• Polarizability: 38.261948 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.42
• LOG S: -1.17
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 4