7-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1,3-diazepane-2,4-dione

• ChemBase ID: 567736
• Molecular Formular: C14H18N6O3
• Molecular Mass: 318.33112
• Monoisotopic Mass: 318.14403847
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)N1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(C1CCC(=O)NC(=O)N1)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C14H18N6O3/c21-11-3-2-10(17-14(23)18-11)12(22)19-6-8-20(9-7-19)13-15-4-1-5-16-13/h1,4-5,10H,2-3,6-9H2,(H2,17,18,21,23)
• InChIKey: ZHXMHTBRNJBPQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1,3-diazepane-2,4-dione
• IUPAC Traditional name: 7-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1,3-diazepane-2,4-dione
• Synonyms: 7-[(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl]-1,3-diazepane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.337937
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1028022
• LogD (pH = 7.4): -1.1007582
• Log P: -1.100682
• Molar Refractivity: 81.1049 cm^3
• Polarizability: 30.404295 Å^3
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.43
• LOG S: -2.46
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 2