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

• ChemBase ID: 358149
• Molecular Formular: C17H19N5O3S
• Molecular Mass: 373.42946
• Monoisotopic Mass: 373.12086049
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NCCCc2c(onc2C)C)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C17H19N5O3S/c1-9-12(10(2)25-22-9)5-4-6-18-16(23)13-7-19-15(21-17(13)24)14-8-26-11(3)20-14/h7-8H,4-6H2,1-3H3,(H,18,23)(H,19,21,24)
• InChIKey: QVKSQELWBJUHCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.594435
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.8283203
• LogD (pH = 7.4): 2.8281078
• Log P: 2.828378
• Molar Refractivity: 108.8318 cm^3
• Polarizability: 36.541832 Å^3
• Polar Surface Area: 114.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.59
• LOG S: -3.28
• Polar Surface Area: 114.03 Å^2
• Rotatable Bonds: 6