N-[3-(propan-2-yloxy)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 529607
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(ncc(C(=O)NCCCOC(C)C)cn1)c1cnccc1
• Canonical SMILES: CC(OCCCNC(=O)c1cnc(nc1)c1cccnc1)C
• InChI: InChI=1S/C16H20N4O2/c1-12(2)22-8-4-7-18-16(21)14-10-19-15(20-11-14)13-5-3-6-17-9-13/h3,5-6,9-12H,4,7-8H2,1-2H3,(H,18,21)
• InChIKey: OVTBVKZCGHDQLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(propan-2-yloxy)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-(3-isopropoxypropyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-(3-isopropoxypropyl)-2-pyridin-3-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.098738
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.88350165
• LogD (pH = 7.4): 0.8917161
• Log P: 0.8918229
• Molar Refractivity: 95.0279 cm^3
• Polarizability: 32.500217 Å^3
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.99
• LOG S: -2.24
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 7