2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)acetamide

• ChemBase ID: 487494
• Molecular Formular: C18H17N5O4
• Molecular Mass: 367.35868
• Monoisotopic Mass: 367.12805405
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: O=C(Cc1c[nH]c(=O)[nH]c1=O)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C18H17N5O4/c1-11-4-5-14(10-20-11)27-17-12(3-2-6-19-17)8-21-15(24)7-13-9-22-18(26)23-16(13)25/h2-6,9-10H,7-8H2,1H3,(H,21,24)(H2,22,23,25,26)
• InChIKey: WETYSCCDOYXTGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)acetamide
• IUPAC Traditional name: 2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)acetamide
• Synonyms: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 3
• Log P: -0.02
• LOG S: -3.17
• Polar Surface Area: 129.83 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.673673
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5404507
• LogD (pH = 7.4): -0.40776727
• Log P: -0.40343702
• Molar Refractivity: 94.7563 cm^3
• Polarizability: 36.247147 Å^3
• Polar Surface Area: 122.31 Å^2
• Rotatable Bonds: 6