N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase ID: 378149
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1(=O)n(CC(=O)NCC2CCN(Cc3oc(cc3)C)CC2)cccn1
• Canonical SMILES: O=C(Cn1cccnc1=O)NCC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C18H24N4O3/c1-14-3-4-16(25-14)12-21-9-5-15(6-10-21)11-20-17(23)13-22-8-2-7-19-18(22)24/h2-4,7-8,15H,5-6,9-13H2,1H3,(H,20,23)
• InChIKey: KVWVFFCPUHMVBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC Traditional name: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2-(2-oxopyrimidin-1-yl)acetamide
• Synonyms: N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)-2-(2-oxopyrimidin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.978988
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9483654
• LogD (pH = 7.4): -1.2007457
• Log P: -0.056325663
• Molar Refractivity: 95.2013 cm^3
• Polarizability: 35.897034 Å^3
• Polar Surface Area: 78.15 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: 0.06
• LOG S: -3.07
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 6