1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase ID: 743755
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncnc(c1)O)CCc1scnc1C
• InChI: InChI=1S/C16H20N4O2S/c1-11-14(23-10-19-11)4-5-16(22)20-6-2-3-12(8-20)13-7-15(21)18-9-17-13/h7,9-10,12H,2-6,8H2,1H3,(H,17,18,21)
• InChIKey: AMEQDIHWKQWUSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• Synonyms: 6-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-piperidinyl}-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721425
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5426002
• LogD (pH = 7.4): 1.5429116
• Log P: 1.5429363
• Molar Refractivity: 88.5126 cm^3
• Polarizability: 33.536057 Å^3
• Polar Surface Area: 79.21 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: -0.15
• LOG S: -2.81
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 4