6-{1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl}pyrimidin-4-ol

• ChemBase ID: 548107
• Molecular Formular: C18H23N5O2S
• Molecular Mass: 373.47252
• Monoisotopic Mass: 373.157246
• SMILES: c1(C(=O)N2CCC(c3cc(ncn3)O)CC2)sc(nc1)CN1CCCC1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)N1CCC(CC1)c1ncnc(c1)O
• InChI: InChI=1S/C18H23N5O2S/c24-16-9-14(20-12-21-16)13-3-7-23(8-4-13)18(25)15-10-19-17(26-15)11-22-5-1-2-6-22/h9-10,12-13H,1-8,11H2,(H,20,21,24)
• InChIKey: PYQSSEZFOKMKTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl}pyrimidin-4-ol
• IUPAC Traditional name: 6-{1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl}pyrimidin-4-ol
• Synonyms: 6-(1-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]carbonyl}piperidin-4-yl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.72536
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.19812468
• LogD (pH = 7.4): 1.1980919
• Log P: 1.2512853
• Molar Refractivity: 100.6794 cm^3
• Polarizability: 37.904808 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.79
• LOG S: -2.56
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 4