4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-{1-oxaspiro[4.4]nonan-3-yl}pyrimidine-5-carboxamide

• ChemBase ID: 854467
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NC2CC3(OC2)CCCC3)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C17H20N4O3S/c1-10-19-13(9-25-10)14-18-7-12(16(23)21-14)15(22)20-11-6-17(24-8-11)4-2-3-5-17/h7,9,11H,2-6,8H2,1H3,(H,20,22)(H,18,21,23)
• InChIKey: QXKVYJKGWMSFCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-{1-oxaspiro[4.4]nonan-3-yl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-{1-oxaspiro[4.4]nonan-3-yl}pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-1-oxaspiro[4.4]non-3-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.591244
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.510128
• LogD (pH = 7.4): 2.50986
• Log P: 2.5101314
• Molar Refractivity: 103.5929 cm^3
• Polarizability: 35.859344 Å^3
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.47
• LOG S: -3.08
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 3