2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]acetamide

• ChemBase ID: 452279
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)NC(CCn1c(ncc1)C)c1ccccc1
• Canonical SMILES: O=C(Cn1ccc(=O)[nH]c1=O)NC(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C19H21N5O3/c1-14-20-9-12-23(14)10-7-16(15-5-3-2-4-6-15)21-18(26)13-24-11-8-17(25)22-19(24)27/h2-6,8-9,11-12,16H,7,10,13H2,1H3,(H,21,26)(H,22,25,27)
• InChIKey: QIMCDKNNGATMFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]acetamide
• IUPAC Traditional name: 2-(2,4-dioxo-3H-pyrimidin-1-yl)-N-[3-(2-methylimidazol-1-yl)-1-phenylpropyl]acetamide
• Synonyms: 2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.748536
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8755903
• LogD (pH = 7.4): -0.109546125
• Log P: 0.1372934
• Molar Refractivity: 99.1989 cm^3
• Polarizability: 37.761177 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.1
• LOG S: -3.1
• Polar Surface Area: 101.78 Å^2
• Rotatable Bonds: 7