3-{[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]methyl}pyridin-2-amine

• ChemBase ID: 656838
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: C(=O)(N1CCN(Cc2c(nccc2)N)CCC1)C1OCCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccnc1N)C1CCCO1
• InChI: InChI=1S/C16H24N4O2/c17-15-13(4-1-6-18-15)12-19-7-3-8-20(10-9-19)16(21)14-5-2-11-22-14/h1,4,6,14H,2-3,5,7-12H2,(H2,17,18)
• InChIKey: XUTNEWXSWCIWND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]methyl}pyridin-2-amine
• IUPAC Traditional name: 3-{[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]methyl}pyridin-2-amine
• Synonyms: 3-{[4-(tetrahydrofuran-2-ylcarbonyl)-1,4-diazepan-1-yl]methyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.941074
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6417319
• LogD (pH = 7.4): -0.1498254
• Log P: 0.0401076
• Molar Refractivity: 86.3841 cm^3
• Polarizability: 32.80124 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.43
• LOG S: -2.36
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 3