N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-(1,4-oxazepan-4-yl)pyridine-3-carboxamide

• ChemBase ID: 590038
• Molecular Formular: C20H32N4O2
• Molecular Mass: 360.49368
• Monoisotopic Mass: 360.25252628
• SMILES: c1(ncc(C(=O)NCC2CN(CC(C)C)CC2)cc1)N1CCCOCC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)N1CCOCCC1)C
• InChI: InChI=1S/C20H32N4O2/c1-16(2)14-23-8-6-17(15-23)12-22-20(25)18-4-5-19(21-13-18)24-7-3-10-26-11-9-24/h4-5,13,16-17H,3,6-12,14-15H2,1-2H3,(H,22,25)
• InChIKey: HDKOUYDZOWXZJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-(1,4-oxazepan-4-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-(1,4-oxazepan-4-yl)pyridine-3-carboxamide
• Synonyms: N-[(1-isobutyl-3-pyrrolidinyl)methyl]-6-(1,4-oxazepan-4-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.607191
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8242927
• LogD (pH = 7.4): -0.7659369
• Log P: 1.7025485
• Molar Refractivity: 105.8717 cm^3
• Polarizability: 39.94592 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -3.93
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5