4-hydroxy-N-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 560498
• Molecular Formular: C16H14N4O3
• Molecular Mass: 310.30736
• Monoisotopic Mass: 310.10659033
• SMILES: n1c(c(C(=O)NCc2oc(cc2)C)cnc1c1cnccc1)O
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C16H14N4O3/c1-10-4-5-12(23-10)8-19-15(21)13-9-18-14(20-16(13)22)11-3-2-6-17-7-11/h2-7,9H,8H2,1H3,(H,19,21)(H,18,20,22)
• InChIKey: OUISSAHGMBBYOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-[(5-methyl-2-furyl)methyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.74125
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1044595
• LogD (pH = 7.4): 2.1121464
• Log P: 2.1124413
• Molar Refractivity: 94.3992 cm^3
• Polarizability: 31.45879 Å^3
• Polar Surface Area: 101.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.93
• LOG S: -3.11
• Polar Surface Area: 101.14 Å^2
• Rotatable Bonds: 4