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

• ChemBase ID: 853428
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: c1(ncc(s1)CN1CCC(c2nc(nc(c2)O)C)CC1)N1CCCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C18H25N5OS/c1-13-20-16(10-17(24)21-13)14-4-8-22(9-5-14)12-15-11-19-18(25-15)23-6-2-3-7-23/h10-11,14H,2-9,12H2,1H3,(H,20,21,24)
• InChIKey: SWUQTPHQZSDJQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)pyrimidin-4-ol
• IUPAC Traditional name: 2-methyl-6-(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)pyrimidin-4-ol
• Synonyms: 2-methyl-6-(1-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-4-piperidinyl)-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.694016
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.81988513
• LogD (pH = 7.4): 2.5916789
• Log P: 3.2754695
• Molar Refractivity: 101.0069 cm^3
• Polarizability: 37.836033 Å^3
• Polar Surface Area: 65.38 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: -0.7
• LOG S: -0.21
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4