4-hydroxy-2-(pyridin-4-yl)-N-(thiolan-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 373123
• Molecular Formular: C14H14N4O2S
• Molecular Mass: 302.35156
• Monoisotopic Mass: 302.08374671
• SMILES: n1c(c(C(=O)NC2CCSC2)cnc1c1ccncc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccncc1)NC1CSCC1
• InChI: InChI=1S/C14H14N4O2S/c19-13(17-10-3-6-21-8-10)11-7-16-12(18-14(11)20)9-1-4-15-5-2-9/h1-2,4-5,7,10H,3,6,8H2,(H,17,19)(H,16,18,20)
• InChIKey: LBBVAHWVYPSNLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-(pyridin-4-yl)-N-(thiolan-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-2-(pyridin-4-yl)-N-(thiolan-3-yl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-2-pyridin-4-yl-N-(tetrahydro-3-thienyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.781376
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7640622
• LogD (pH = 7.4): 1.7655414
• Log P: 1.7657381
• Molar Refractivity: 91.9877 cm^3
• Polarizability: 31.081924 Å^3
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.71
• LOG S: -2.01
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 3