2-(2-methyl-1,3-thiazol-4-yl)-5-(3-propoxypiperidine-1-carbonyl)pyrimidin-4-ol

• ChemBase ID: 755750
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N2CC(OCCC)CCC2)cn1)O
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C17H22N4O3S/c1-3-7-24-12-5-4-6-21(9-12)17(23)13-8-18-15(20-16(13)22)14-10-25-11(2)19-14/h8,10,12H,3-7,9H2,1-2H3,(H,18,20,22)
• InChIKey: PRTSAMADSFDOMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1,3-thiazol-4-yl)-5-(3-propoxypiperidine-1-carbonyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-(2-methyl-1,3-thiazol-4-yl)-5-(3-propoxypiperidine-1-carbonyl)pyrimidin-4-ol
• Synonyms: 2-(2-methyl-1,3-thiazol-4-yl)-5-[(3-propoxypiperidin-1-yl)carbonyl]pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.583066
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9828327
• LogD (pH = 7.4): 2.9825594
• Log P: 2.9828362
• Molar Refractivity: 106.104 cm^3
• Polarizability: 36.57384 Å^3
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.55
• LOG S: -2.31
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 5