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

• ChemBase ID: 517266
• Molecular Formular: C20H27N3OS
• Molecular Mass: 357.51288
• Monoisotopic Mass: 357.1874835
• SMILES: s1c(ccc1CN1CC(c2nc(nc(c2)O)C)CCC1)C1CCCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C20H27N3OS/c1-14-21-18(11-20(24)22-14)16-7-4-10-23(12-16)13-17-8-9-19(25-17)15-5-2-3-6-15/h8-9,11,15-16H,2-7,10,12-13H2,1H3,(H,21,22,24)
• InChIKey: FQHPUPWTRXQEKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6748905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0883188
• LogD (pH = 7.4): 3.8533523
• Log P: 5.081056
• Molar Refractivity: 102.7591 cm^3
• Polarizability: 39.31943 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.83
• LOG S: -3.22
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 4