2-methyl-6-{1-[2-(propan-2-yl)-1,3-benzoxazole-5-carbonyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase ID: 836969
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: n1c(oc2c1cc(C(=O)N1CC(c3nc(nc(c3)O)C)CCC1)cc2)C(C)C
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)C(=O)c1ccc2c(c1)nc(o2)C(C)C
• InChI: InChI=1S/C21H24N4O3/c1-12(2)20-24-17-9-14(6-7-18(17)28-20)21(27)25-8-4-5-15(11-25)16-10-19(26)23-13(3)22-16/h6-7,9-10,12,15H,4-5,8,11H2,1-3H3,(H,22,23,26)
• InChIKey: XMLICDPVPYMNFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-{1-[2-(propan-2-yl)-1,3-benzoxazole-5-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC Traditional name: 6-[1-(2-isopropyl-1,3-benzoxazole-5-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• Synonyms: 6-{1-[(2-isopropyl-1,3-benzoxazol-5-yl)carbonyl]piperidin-3-yl}-2-methylpyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.997149
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5913801
• LogD (pH = 7.4): 3.5913818
• Log P: 3.5913925
• Molar Refractivity: 105.0538 cm^3
• Polarizability: 40.763153 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.42
• LOG S: -2.33
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 3