4-(2,4-dioxoimidazolidin-1-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]benzamide

• ChemBase ID: 830394
• Molecular Formular: C19H20N6O3
• Molecular Mass: 380.4005
• Monoisotopic Mass: 380.15968853
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NC2CN(c3ncccn3)CCC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H20N6O3/c26-16-12-25(19(28)23-16)15-6-4-13(5-7-15)17(27)22-14-3-1-10-24(11-14)18-20-8-2-9-21-18/h2,4-9,14H,1,3,10-12H2,(H,22,27)(H,23,26,28)
• InChIKey: CEPLLSDWORDWTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dioxoimidazolidin-1-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]benzamide
• IUPAC Traditional name: 4-(2,4-dioxoimidazolidin-1-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]benzamide
• Synonyms: 4-(2,4-dioxo-1-imidazolidinyl)-N-[1-(2-pyrimidinyl)-3-piperidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.064496
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.634047
• LogD (pH = 7.4): 0.62711203
• Log P: 0.6363353
• Molar Refractivity: 102.0346 cm^3
• Polarizability: 37.85703 Å^3
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.64
• LOG S: -2.52
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 4