3-(furan-2-yl)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}propanamide

• ChemBase ID: 502589
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: n1c(ncc(c1C)C(NC(=O)CCc1occc1)C)c1ccncc1
• Canonical SMILES: O=C(NC(c1cnc(nc1C)c1ccncc1)C)CCc1ccco1
• InChI: InChI=1S/C19H20N4O2/c1-13(22-18(24)6-5-16-4-3-11-25-16)17-12-21-19(23-14(17)2)15-7-9-20-10-8-15/h3-4,7-13H,5-6H2,1-2H3,(H,22,24)
• InChIKey: KONGDOQDGUDRGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}propanamide
• IUPAC Traditional name: 3-(furan-2-yl)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}propanamide
• Synonyms: 3-(2-furyl)-N-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.734182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9182745
• LogD (pH = 7.4): 1.920967
• Log P: 1.9210014
• Molar Refractivity: 104.7718 cm^3
• Polarizability: 36.550518 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.24
• LOG S: -4.13
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 6