N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase ID: 314923
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: c1(C(=O)NCC(Cc2occc2)CO)cnc(nc1)c1ccncc1
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C18H18N4O3/c23-12-13(8-16-2-1-7-25-16)9-22-18(24)15-10-20-17(21-11-15)14-3-5-19-6-4-14/h1-7,10-11,13,23H,8-9,12H2,(H,22,24)
• InChIKey: NEGFUUZBYZJFFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• Synonyms: N-[3-(2-furyl)-2-(hydroxymethyl)propyl]-2-pyridin-4-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.136497
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.52527595
• LogD (pH = 7.4): 0.52720547
• Log P: 0.52723086
• Molar Refractivity: 102.7666 cm^3
• Polarizability: 35.215015 Å^3
• Polar Surface Area: 101.14 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: 0.5
• LOG S: -2.09
• Polar Surface Area: 101.14 Å^2
• Rotatable Bonds: 7