2-methyl-6-{1-[(5-phenylthiophen-2-yl)methyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase ID: 861406
• Molecular Formular: C21H23N3OS
• Molecular Mass: 365.49182
• Monoisotopic Mass: 365.15618337
• SMILES: s1c(ccc1CN1CC(c2nc(nc(c2)O)C)CCC1)c1ccccc1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C21H23N3OS/c1-15-22-19(12-21(25)23-15)17-8-5-11-24(13-17)14-18-9-10-20(26-18)16-6-3-2-4-7-16/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3,(H,22,23,25)
• InChIKey: XFTPWBDUPNIKGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-{1-[(5-phenylthiophen-2-yl)methyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC Traditional name: 2-methyl-6-{1-[(5-phenylthiophen-2-yl)methyl]piperidin-3-yl}pyrimidin-4-ol
• Synonyms: 2-methyl-6-{1-[(5-phenyl-2-thienyl)methyl]-3-piperidinyl}-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.676766
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7135504
• LogD (pH = 7.4): 3.4288862
• Log P: 4.8685226
• Molar Refractivity: 106.2277 cm^3
• Polarizability: 41.8905 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.78
• LOG S: -3.23
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 4