7-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-1,3-diazepane-2,4-dione

• ChemBase ID: 616383
• Molecular Formular: C15H19N5O4
• Molecular Mass: 333.34246
• Monoisotopic Mass: 333.14370411
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)N1CCC(c2cc(ncn2)O)CC1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N1CCC(CC1)c1ncnc(c1)O
• InChI: InChI=1S/C15H19N5O4/c21-12-2-1-10(18-15(24)19-12)14(23)20-5-3-9(4-6-20)11-7-13(22)17-8-16-11/h7-10H,1-6H2,(H,16,17,22)(H2,18,19,21,24)
• InChIKey: VMYXFPJOSQLXHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-1,3-diazepane-2,4-dione
• IUPAC Traditional name: 7-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-1,3-diazepane-2,4-dione
• Synonyms: 7-{[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]carbonyl}-1,3-diazepane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.111571
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.82574683
• LogD (pH = 7.4): -0.82582664
• Log P: -0.8257432
• Molar Refractivity: 83.2924 cm^3
• Polarizability: 31.726416 Å^3
• Polar Surface Area: 124.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.87
• LOG S: -1.34
• Polar Surface Area: 124.52 Å^2
• Rotatable Bonds: 2