N-({1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-N-methylfuran-2-carboxamide

• ChemBase ID: 532284
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: C(=O)(N(CC1=CCCN(C1)Cc1nc(nc(c1)O)C)C)c1occc1
• Canonical SMILES: Oc1cc(CN2CCC=C(C2)CN(C(=O)c2ccco2)C)nc(n1)C
• InChI: InChI=1S/C18H22N4O3/c1-13-19-15(9-17(23)20-13)12-22-7-3-5-14(11-22)10-21(2)18(24)16-6-4-8-25-16/h4-6,8-9H,3,7,10-12H2,1-2H3,(H,19,20,23)
• InChIKey: BJENUXWJOWNQPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-N-methylfuran-2-carboxamide
• IUPAC Traditional name: N-({1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)-N-methylfuran-2-carboxamide
• Synonyms: N-({1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-N-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.959939
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7363883
• LogD (pH = 7.4): 1.3813415
• Log P: 1.4007164
• Molar Refractivity: 95.8823 cm^3
• Polarizability: 35.522984 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.63
• LOG S: -2.23
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5