3-(2-amino-1,3-thiazol-4-yl)-1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 545075
• Molecular Formular: C15H19N5O2S
• Molecular Mass: 333.40866
• Monoisotopic Mass: 333.12594587
• SMILES: n1c(scc1CCC(=O)N1CC(c2cc(ncn2)O)CCC1)N
• Canonical SMILES: O=C(N1CCCC(C1)c1ncnc(c1)O)CCc1csc(n1)N
• InChI: InChI=1S/C15H19N5O2S/c16-15-19-11(8-23-15)3-4-14(22)20-5-1-2-10(7-20)12-6-13(21)18-9-17-12/h6,8-10H,1-5,7H2,(H2,16,19)(H,17,18,21)
• InChIKey: XTAOBVKWMJLCAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]propan-1-one
• Synonyms: 6-{1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]piperidin-3-yl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.94724375
• LogD (pH = 7.4): 1.0075161
• Log P: 1.0083667
• Molar Refractivity: 87.7329 cm^3
• Polarizability: 32.937073 Å^3
• Polar Surface Area: 105.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.721421

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.67
• LOG S: -2.37
• Polar Surface Area: 105.23 Å^2
• Rotatable Bonds: 4