4-hydroxy-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[3-(oxolan-2-yl)propyl]pyrimidine-5-carboxamide

• ChemBase ID: 506947
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N(CCCC2OCCC2)C)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N(CCCC1CCCO1)C
• InChI: InChI=1S/C17H22N4O3S/c1-11-19-14(10-25-11)15-18-9-13(16(22)20-15)17(23)21(2)7-3-5-12-6-4-8-24-12/h9-10,12H,3-8H2,1-2H3,(H,18,20,22)
• InChIKey: CHGVOOZTSBUIBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[3-(oxolan-2-yl)propyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[3-(oxolan-2-yl)propyl]pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[3-(tetrahydrofuran-2-yl)propyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.588207
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.688439
• LogD (pH = 7.4): 2.6881688
• Log P: 2.6884422
• Molar Refractivity: 106.3414 cm^3
• Polarizability: 36.57387 Å^3
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.18
• LOG S: -3.31
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 6