4-hydroxy-N-[(3S)-2-oxoazepan-3-yl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase ID: 355557
• Molecular Formular: C15H16N4O3S
• Molecular Mass: 332.37754
• Monoisotopic Mass: 332.09431139
• SMILES: n1c(c(C(=O)N[C@@H]2C(=O)NCCCC2)cnc1c1sccc1)O
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1cnc(nc1O)c1cccs1
• InChI: InChI=1S/C15H16N4O3S/c20-13(18-10-4-1-2-6-16-15(10)22)9-8-17-12(19-14(9)21)11-5-3-7-23-11/h3,5,7-8,10H,1-2,4,6H2,(H,16,22)(H,18,20)(H,17,19,21)/t10-/m0/s1
• InChIKey: FSMDMVHFZBATPH-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-[(3S)-2-oxoazepan-3-yl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-[(3S)-2-oxoazepan-3-yl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-[(3S)-2-oxoazepan-3-yl]-2-(2-thienyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.667175
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.985752
• LogD (pH = 7.4): 1.9855273
• Log P: 1.9857551
• Molar Refractivity: 95.9836 cm^3
• Polarizability: 32.545906 Å^3
• Polar Surface Area: 104.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.07
• LOG S: -2.87
• Polar Surface Area: 104.21 Å^2
• Rotatable Bonds: 3