5-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyrazin-2-ol

• ChemBase ID: 859927
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: C(=O)(c1ncc(nc1)O)N1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C16H19N5O2/c22-15-11-18-14(10-19-15)16(23)21-7-3-6-20(8-9-21)12-13-4-1-2-5-17-13/h1-2,4-5,10-11H,3,6-9,12H2,(H,19,22)
• InChIKey: VKCWXAVTSNKLMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyrazin-2-ol
• IUPAC Traditional name: 5-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyrazin-2-ol
• Synonyms: 5-{[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]carbonyl}pyrazin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.695324
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.87107503
• LogD (pH = 7.4): -0.028777959
• Log P: 0.007987821
• Molar Refractivity: 85.3874 cm^3
• Polarizability: 32.548164 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.19
• LOG S: -0.48
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 3