3-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide

• ChemBase ID: 703692
• Molecular Formular: C16H24N6O2
• Molecular Mass: 332.40076
• Monoisotopic Mass: 332.19607404
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H24N6O2/c17-15(24)22-7-1-4-13(12-22)14(23)20-8-3-9-21(11-10-20)16-18-5-2-6-19-16/h2,5-6,13H,1,3-4,7-12H2,(H2,17,24)
• InChIKey: GPGKNRYFOIDJFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide
• Synonyms: 3-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]carbonyl}-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.7280855
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.49576253
• LogD (pH = 7.4): -0.49360648
• Log P: -0.4935789
• Molar Refractivity: 90.8038 cm^3
• Polarizability: 33.92937 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.44
• LOG S: -2.56
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 2