2-tert-butyl-4-hydroxy-N-[3-(pyridin-3-yloxy)propyl]pyrimidine-5-carboxamide

• ChemBase ID: 520642
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: n1c(c(C(=O)NCCCOc2cnccc2)cnc1C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)NCCCOc1cccnc1
• InChI: InChI=1S/C17H22N4O3/c1-17(2,3)16-20-11-13(15(23)21-16)14(22)19-8-5-9-24-12-6-4-7-18-10-12/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,19,22)(H,20,21,23)
• InChIKey: ZMFTYTHWZUSJED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-4-hydroxy-N-[3-(pyridin-3-yloxy)propyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-tert-butyl-4-hydroxy-N-[3-(pyridin-3-yloxy)propyl]pyrimidine-5-carboxamide
• Synonyms: 2-tert-butyl-4-hydroxy-N-[3-(pyridin-3-yloxy)propyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.889493
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.7079723
• LogD (pH = 7.4): 2.7772598
• Log P: 2.7783842
• Molar Refractivity: 90.5793 cm^3
• Polarizability: 34.20238 Å^3
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.95
• LOG S: -3.27
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 7